,question,answer,task
0,Determine the total carbon count for C#CC12CC(O1)C2C.,7,carbon_count
1,Count the number of carbon atoms in CC1NC1C1NC1C.,6,carbon_count
2,"How many carbon atoms make up the structure 1-(2H-triazol-4-yl)ethane-1,2-diol?",4,carbon_count
3,"How many carbon atoms make up the structure 5-methylsulfanyl-3-(2-piperidin-4-ylethyl)-1,3,4-thiadiazole-2-thione?",10,carbon_count
4,"Identify the carbon atom count in the molecule N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]-3,4,5-trimethoxybenzamide.",27,carbon_count
5,Determine the total carbon count for 2-methyl-N-[3-(oxolan-2-yl)propyl]pentan-3-amine.,13,carbon_count
6,"How many carbon atoms make up the structure (1R,2S,5S,6R,7R)-2-N-cyclohexyl-3-(3-methoxypropyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?",27,carbon_count
7,Determine the total carbon count for COC(=O)C(Cc1ccccc1)NC(=O)CCNNC(=O)C(CCCCN)NC(=O)Cc1cc(OC)ccc1OC.,29,carbon_count
8,"Determine the total carbon count for 3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propanamide.",18,carbon_count
9,"Count the number of carbon atoms in 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.",25,carbon_count
10,"Given CC12CC3(O)C1COC23, return the number of carbon atoms.",7,carbon_count
11,Compute the total number of carbons in 6-fluoro-2-methylpyridin-3-ol.,6,carbon_count
12,"For the molecule CCC1OC12CCCC2, how many carbon atoms does it contain?",8,carbon_count
13,Report the number of carbon atoms in [(3R)-3-hydroxypiperidin-1-yl]-[2-(6-pyrimidin-5-ylindolizin-3-yl)pyrazol-3-yl]methanone.,21,carbon_count
14,"Count the number of carbon atoms in 4,9-dimethoxyfuro[3,2-g]chromen-7-one.",13,carbon_count
15,Identify the carbon atom count in the molecule CN(C=O)C1=CCOC1.,6,carbon_count
16,How many carbons are present in the molecule COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc([N+](=O)[O-])cc1?,34,carbon_count
17,"Determine the total carbon count for (3R)-4-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.",20,carbon_count
18,Identify the carbon atom count in the molecule CC1C(=O)C(C)(C)N1C.,7,carbon_count
19,"Report the number of carbon atoms in 8-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one.",20,carbon_count
20,"For the molecule 4-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid, how many carbon atoms does it contain?",24,carbon_count
21,"Compute the total number of carbons in (2S)-2,3-dimethylcyclobutan-1-one.",6,carbon_count
22,"Identify the carbon atom count in the molecule N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide.",22,carbon_count
23,How many carbons are present in the molecule CCc1nncn1CCN/C(=N\C)NCc1ccc(NC(=O)c2ccco2)cc1?,20,carbon_count
24,"How many carbons are present in the molecule N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-ylprop-2-enamide?",12,carbon_count
25,"Identify the carbon atom count in the molecule tert-butyl 4-[(4,5-difluoro-2-methylphenyl)methyl-[(4-propan-2-yloxyphenyl)methylcarbamoyl]amino]piperidine-1-carboxylate.",29,carbon_count
26,"How many carbons are present in the molecule (8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?",19,carbon_count
27,"Identify the carbon atom count in the molecule [3,5-bis(tert-butylsulfanyl)phenyl]methanol.",15,carbon_count
28,Report the number of carbon atoms in 3-(5-methyltetrazol-1-yl)-1-(3-piperidin-1-ylazetidin-1-yl)propan-1-one.,13,carbon_count
29,"What is the total count of carbon atoms in iridium(3+);2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)?",104,carbon_count
30,"Identify the carbon atom count in the molecule N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-phenylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.",26,carbon_count
31,Report the number of carbon atoms in butylcyclobutane.,8,carbon_count
32,"How many carbons are present in the molecule (7R)-2-benzylsulfanyl-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?",21,carbon_count
33,What is the total count of carbon atoms in Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3F)C2=O)o1?,16,carbon_count
34,Report the number of carbon atoms in NCc1ncnn1C=O.,4,carbon_count
35,Determine the total carbon count for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]-N-(3-fluorophenyl)acetamide.,27,carbon_count
36,"For the molecule Cc1ccc(NC(=O)C(C#N)=C2SC(=NNc3ccccc3)C(=O)N2c2ccccc2)cc1, how many carbon atoms does it contain?",25,carbon_count
37,"For the molecule 1-(4-fluoro-2-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid, how many carbon atoms does it contain?",13,carbon_count
38,Determine the total carbon count for 1-(2-tert-butylsulfanylethyl)-3-[6-(2-methoxyphenoxy)-3-pyridinyl]urea.,19,carbon_count
39,"How many carbons are present in the molecule 2-[4-benzylsulfonyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)piperazin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?",30,carbon_count
40,"Report the number of carbon atoms in N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide.",20,carbon_count
41,"Identify the carbon atom count in the molecule methyl (2R,3S,6R,7R)-9-oxopentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate.",11,carbon_count
42,"Given O=C1NC2CC3CC1C32, return the number of carbon atoms.",7,carbon_count
43,"Identify the carbon atom count in the molecule [(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-butoxyphenyl)sulfanyl-9,10-dioxoanthracene-2-carboxylate.",36,carbon_count
44,Report the number of carbon atoms in (7-benzylidene-1-azabicyclo[3.2.1]octan-5-yl) 4-fluorobenzoate.,21,carbon_count
45,How many carbons are present in the molecule C#CC1C2CC(=O)C12C?,8,carbon_count
46,"How many carbon atoms make up the structure S-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-3-yl] ethanethioate?",15,carbon_count
47,How many carbon atoms make up the structure N#CC1CNCC2OC12?,6,carbon_count
48,"For the molecule 2-(benzenesulfonamido)-5-chloro-N-[2-(propylamino)ethyl]benzamide, how many carbon atoms does it contain?",18,carbon_count
49,How many carbon atoms make up the structure CC(CC#CC#N)=NO?,6,carbon_count
50,Identify the carbon atom count in the molecule N#CC(c1ccccc1)c1nc2ccc(N)cc2[n+]([O-])c1C(C#N)c1ccccc1.,24,carbon_count
51,"Determine the total carbon count for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylpyrrolo[1,2-b]pyridazin-5-yl]ethanone.",15,carbon_count
52,Report the number of carbon atoms in COC1(C)C(O)C2OC21.,6,carbon_count
53,"Given N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide, return the number of carbon atoms.",19,carbon_count
54,"Report the number of carbon atoms in (2R)-2-phenyl-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]butanamide.",28,carbon_count
55,"Given 2-(hydroxymethyl)-6-methylsulfanyl-4-(4-naphthalen-1-yltriazol-1-yl)oxane-3,5-diol, return the number of carbon atoms.",19,carbon_count
56,Count the number of carbon atoms in C/C=C/COc1nccc(C(=O)O)c1F.,10,carbon_count
57,Determine the total carbon count for [3-[(4-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.,27,carbon_count
58,What is the total count of carbon atoms in CNC1C(=N)OC1C?,5,carbon_count
59,"Given N-methyl-N-[2-[nitroso-[2-[nitroso(2-phenylethyl)amino]-2-phenylethyl]amino]-3-phenylpropyl]nitrous amide, return the number of carbon atoms.",26,carbon_count
60,"For the molecule O=S(=O)(CCC1CCC1)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1, how many carbon atoms does it contain?",18,carbon_count
61,"Identify the carbon atom count in the molecule 2-anthracen-9-yl-N-(2-chloro-6-methylphenyl)imidazo[1,2-a]pyridin-3-amine.",28,carbon_count
62,"Identify the carbon atom count in the molecule N-[[3,5-bis[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-2,4,6-triethylphenyl]methyl]-4,5-dihydro-1H-imidazol-2-amine.",24,carbon_count
63,Determine the total carbon count for 3-chloro-N-[[1-[[4-(difluoromethoxy)phenyl]methyl]indol-3-yl]methylideneamino]-4-hydroxybenzamide.,24,carbon_count
64,"Given 3-(3,4-dichlorophenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoic acid, return the number of carbon atoms.",16,carbon_count
65,"How many carbon atoms make up the structure methyl 14-ethyl-13-methyl-3,9-dioxo-11-phenyl-8-propanoyl-4,15-dioxa-10,14-diazatetracyclo[6.6.1.01,10.02,7]pentadec-12-ene-12-carboxylate?",25,carbon_count
66,"Compute the total number of carbons in 5-(4-methoxyphenyl)-3-methyl-N-(2-phenoxyethyl)-1,2-oxazole-4-carboxamide.",20,carbon_count
67,Determine the total carbon count for CC1(O)C(O)C1C1CN1.,6,carbon_count
68,"Given O=C1CC(CC2CC2)N1, return the number of carbon atoms.",7,carbon_count
69,"For the molecule methyl 4-[[2-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]acetyl]amino]benzoate, how many carbon atoms does it contain?",24,carbon_count
70,What is the total count of carbon atoms in N#CC1(N)CC2CC1O2?,6,carbon_count
71,"Determine the total carbon count for 2-(5-amino-1,2-oxazol-4-yl)ethanol.",5,carbon_count
72,"Determine the total carbon count for 2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-1-morpholin-4-ylethanone.",25,carbon_count
73,"How many carbons are present in the molecule [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[(1R,2S)-2-methylcyclopropyl]methanone?",11,carbon_count
74,"Determine the total carbon count for 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]acetamide.",28,carbon_count
75,"Given 1-(5-chloropyrimidin-2-yl)-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide, return the number of carbon atoms.",16,carbon_count
76,"Given (4S)-N-[1-(4-ethylphenyl)piperidin-4-yl]-2-oxoimidazolidine-4-carboxamide, return the number of carbon atoms.",17,carbon_count
77,What is the total count of carbon atoms in CNC(=O)/C(C#N)=C1\SC(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1C?,22,carbon_count
78,"Given N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide, return the number of carbon atoms.",21,carbon_count
79,Determine the total carbon count for CCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)[C@H](C)CC)C2=O)cc1OC.,21,carbon_count
80,Count the number of carbon atoms in CC[C@H](C)c1ccc(OCC(=O)Nc2sc(C)c(C)c2C#N)cc1.,19,carbon_count
81,"Given (2-methyl-6-azaspiro[2.5]octan-2-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone, return the number of carbon atoms.",21,carbon_count
82,"Given ethyl 2-(1,2-oxazol-4-ylmethylamino)propanoate, return the number of carbon atoms.",9,carbon_count
83,"For the molecule C=Cc1ccc(Cn2c(C)c(C(=O)NCCC#N)sc2=O)cc1, how many carbon atoms does it contain?",17,carbon_count
84,"Report the number of carbon atoms in 2-[6-benzylsulfanyl-8-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.",23,carbon_count
85,"Determine the total carbon count for ethyl (1R,9S,13S)-4,6-dibromo-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.",16,carbon_count
86,Identify the carbon atom count in the molecule 2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)acetaldehyde.,18,carbon_count
87,What is the total count of carbon atoms in 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(2-ethoxyphenyl)methyl]acetamide?,24,carbon_count
88,Compute the total number of carbons in 3-benzyl-4-[[3-(cyclohexylmethyl)benzoyl]amino]benzoic acid.,28,carbon_count
89,How many carbons are present in the molecule N#CC12CC=CC1C2?,7,carbon_count
90,"How many carbons are present in the molecule 3-[(9S)-9-(2-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine?",23,carbon_count
91,What is the total count of carbon atoms in COc1c(C(=O)NCc2ccco2)ccc2[nH]nc(/C=C/c3ccc(F)c(C(C)=O)c3)c12?,24,carbon_count
92,"For the molecule aziridin-2-ylmethyl formate, how many carbon atoms does it contain?",4,carbon_count
93,"For the molecule N-benzyl-2-[[(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]amino]benzamide, how many carbon atoms does it contain?",26,carbon_count
94,"Compute the total number of carbons in [4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylphenyl)methanone.",20,carbon_count
95,"Determine the total carbon count for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole.",14,carbon_count
96,Identify the carbon atom count in the molecule N#CC#CC1CC(=N)O1.,6,carbon_count
97,What is the total count of carbon atoms in CC(=O)C(=O)C1(C)CN1?,6,carbon_count
98,Report the number of carbon atoms in 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride.,18,carbon_count
99,How many carbons are present in the molecule N-(2-phenylethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-4-carboxamide?,21,carbon_count
100,How many cyclic structures are in 3-(9-oxoxanthen-4-yl)propanoic acid?,3,ring_count
101,"Given the SMILES NC12C(=O)NC1C2O, return its ring count.",2,ring_count
102,"Determine the ring count for 3-chloro-N-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.",3,ring_count
103,Count the number of rings in COc1cccc2c1NC(=O)C[C@H]2C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1.,4,ring_count
104,"Report the number of rings in the molecule 2-[cyclopropyl-(3,4-dimethoxybenzoyl)amino]acetic acid.",2,ring_count
105,Find the number of rings contained in CCN1CC23CC(O2)C13.,3,ring_count
106,"How many cyclic structures are in N,N-dimethyl-2-[3-(pyridin-2-ylmethyl)-1H-inden-2-yl]ethanamine?",3,ring_count
107,"Given the SMILES [3-(4-fluoroanilino)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone, return its ring count.",4,ring_count
108,"Compute the ring count of N-(2,4-dimethoxyphenyl)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.",3,ring_count
109,"Report the number of rings in the molecule 2-methoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide.",2,ring_count
110,How many cyclic structures are in CC1(C)C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(CO)CCC12?,3,ring_count
111,"Find the number of rings contained in 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-(2-methoxy-4-nitrophenyl)propanamide.",3,ring_count
112,How many ring systems does methyl 5-chloro-2-[1-(oxolan-3-yl)ethylamino]benzoate contain?,2,ring_count
113,"Given the SMILES O=c1ccn(CC=CP(=O)(O)O)c(=O)[nH]1, return its ring count.",1,ring_count
114,Report the number of rings in the molecule CC12C=CCC1OCC2.,2,ring_count
115,"Determine the ring count for 7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.",5,ring_count
116,"Count the number of rings in (2R)-2-amino-N-(2,2-dimethoxyethyl)-2-phenylacetamide.",1,ring_count
117,"Determine the ring count for 4-[2-(3-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine.",4,ring_count
118,"For (3,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone, how many distinct rings are present?",4,ring_count
119,Count the number of rings in CC(=O)NC1COC1C.,1,ring_count
120,"How many cyclic structures are in (10-hydroxy-4-methyl-9,14-dimethylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl) 2-methylbut-2-enoate?",3,ring_count
121,"Find the number of rings contained in N-[(2,5-dimethoxyphenyl)methyl]-4-octylbenzamide.",2,ring_count
122,How many ring systems does N-[[5-[hydroxy(phenyl)methyl]thiophen-2-yl]methyl]-4-phenylbenzamide contain?,4,ring_count
123,"Report the number of rings in the molecule 4-[(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide.",3,ring_count
124,"Find the number of rings contained in N-(1H-indol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine.",5,ring_count
125,"Compute the ring count of 3-[[2-(benzylamino)-2-oxoethyl]amino]-N,N-diethylbenzamide.",2,ring_count
126,Report the number of rings in the molecule COc1cc(-n2cnnn2)ccc1NC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1.,3,ring_count
127,Find the number of rings contained in C=C/C(=N/N)C(C)(C)C(C/C=C\C=N)C(CC)NC(=C)C.,0,ring_count
128,"What is the total number of rings in N-[2-(2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-2-methylpropanamide?",2,ring_count
129,Report the number of rings in the molecule methyl (3R)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoate.,3,ring_count
130,"What is the total number of rings in N-(2,5-dimethoxyphenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxopropanamide?",2,ring_count
131,"For 3-hydroxy-4-methyl-5-phenyl-1,3-thiazol-2-imine, how many distinct rings are present?",2,ring_count
132,"Given the SMILES 3-(4-chlorophenyl)-4-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-1,2-oxazole-5-carboxylic acid, return its ring count.",3,ring_count
133,"For O=C1CC2C(=O)C1C2O, how many distinct rings are present?",2,ring_count
134,Compute the ring count of 1-(furan-2-yl)ethanol.,1,ring_count
135,"Report the number of rings in the molecule 5-[(5-oxo-1,2-dihydropyrrol-3-yl)amino]-2-pyrazol-1-ylbenzamide.",3,ring_count
136,"How many ring systems does N-methyl-2-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetamide contain?",4,ring_count
137,"How many cyclic structures are in 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?",3,ring_count
138,Find the number of rings contained in CC#CC(N)C(C)C#N.,0,ring_count
139,"Determine the ring count for (5R)-3-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione.",3,ring_count
140,"What is the total number of rings in 3,4-dihydro-2H-chromen-3-yl-[4-(3-tricyclo[3.3.1.03,9]nonanylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?",7,ring_count
141,"Find the number of rings contained in N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide.",4,ring_count
142,How many ring systems does Nc1cncnc(=O)c1 contain?,1,ring_count
143,"Determine the ring count for 8-[2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.",4,ring_count
144,Determine the ring count for methyl 7-[(3-bromo-1H-indole-2-carbonyl)amino]heptanoate.,2,ring_count
145,"What is the total number of rings in N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)butane-1,4-diamine?",3,ring_count
146,"For CCC1C(O)CC1C#N, how many distinct rings are present?",1,ring_count
147,Find the number of rings contained in COc1ccccc1N(CCC#N)C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3.,4,ring_count
148,Determine the ring count for OCC1C2OC2C12CC2.,3,ring_count
149,"Determine the ring count for 2-(2-iodo-3-methylphenyl)-1,3,5-trimethylbenzene.",2,ring_count
150,What is the total number of rings in CC1NC(C)C(O)C1=O?,1,ring_count
151,Compute the ring count of CC1C=CC(C)C12CC2.,2,ring_count
152,"Determine the ring count for 4-(hydroxymethyl)cyclopentane-1,3-diol.",1,ring_count
153,How many ring systems does 2-(3-fluorophenoxy)-N-(4-methyl-3-sulfamoylphenyl)acetamide contain?,2,ring_count
154,"Compute the ring count of 3-ethyl-1,4-dimethyl-2-oxabicyclo[2.1.0]pentane.",2,ring_count
155,Count the number of rings in C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1.,3,ring_count
156,How many ring systems does CC12C3CC1N1CC3C12 contain?,4,ring_count
157,What is the total number of rings in O=CC12CC(O)(C1)C2=O?,2,ring_count
158,How many ring systems does Cc1n[nH]c(=N)cc1N contain?,1,ring_count
159,"Determine the ring count for ethyl 6-(3,5-dimethoxybenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.",4,ring_count
160,"Given the SMILES C1=CC23CCC2OC3C1, return its ring count.",3,ring_count
161,"Given the SMILES 6-(3-chlorophenyl)-3H-1,3-benzothiazol-2-one, return its ring count.",3,ring_count
162,Count the number of rings in CC(=O)OC(C)CC#N.,0,ring_count
163,Compute the ring count of 5-amino-4-methyl-1H-pyridazin-6-one.,1,ring_count
164,"Count the number of rings in 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.",2,ring_count
165,Determine the ring count for 2-(4-chlorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.,2,ring_count
166,"Given the SMILES [7-methoxy-5-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methanamine, return its ring count.",2,ring_count
167,Compute the ring count of O=CNC(CO)C1CN1.,1,ring_count
168,"For (2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide, how many distinct rings are present?",4,ring_count
169,"Given the SMILES 1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(oxolan-2-yl)propan-2-yl]urea, return its ring count.",4,ring_count
170,Compute the ring count of CCNc1cc(O)c[nH]1.,1,ring_count
171,"For C#CCCCOC1CC1, how many distinct rings are present?",1,ring_count
172,Report the number of rings in the molecule 2-chloro-N-(3-ethylsulfanylcyclopentyl)pyridine-4-sulfonamide.,2,ring_count
173,"Determine the ring count for 4-N-(2-ethylphenyl)-6-phenylsulfanylpyrimidine-4,5-diamine.",3,ring_count
174,"Given the SMILES N-[(3-chlorophenyl)methyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide, return its ring count.",4,ring_count
175,"What is the total number of rings in (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?",4,ring_count
176,"Given the SMILES 2-(4-methoxyphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide, return its ring count.",4,ring_count
177,"Report the number of rings in the molecule N-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)methyl]propan-1-amine.",2,ring_count
178,"Given the SMILES 1'-tert-butylspiro[6,7-dihydrocyclopenta[b]pyrazine-5,4'-piperidine]-6-amine, return its ring count.",3,ring_count
179,How many ring systems does 3-ethylpyrrolidine-1-carbaldehyde contain?,1,ring_count
180,Determine the ring count for CC12NC3C1OCOC32.,3,ring_count
181,Report the number of rings in the molecule (1S)-1-cyclohexyl-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine.,2,ring_count
182,Compute the ring count of 7-oxabicyclo[4.1.1]oct-3-ene.,2,ring_count
183,"How many ring systems does 2-[1-(2,4-difluorobenzoyl)-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone contain?",4,ring_count
184,How many ring systems does [2-(phenylcarbamoyl)phenyl] 4-[(4-methylphenoxy)methyl]benzoate contain?,4,ring_count
185,Report the number of rings in the molecule 3-(ethoxymethyl)-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide.,2,ring_count
186,"Determine the ring count for 2-methoxy-1-[2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone.",3,ring_count
187,Determine the ring count for CC(C)C[C@H](O)C(=O)N[C@H](Cc1ccccc1C#N)C(N)=O.,1,ring_count
188,Report the number of rings in the molecule 1-cyclopropyl-2-[(2R)-2-(trifluoromethyl)-1-oxaspiro[2.2]pentan-2-yl]ethanone.,3,ring_count
189,"For COC1C=CC2NC21C, how many distinct rings are present?",2,ring_count
190,"Compute the ring count of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-methylbenzamide.",4,ring_count
191,"Given the SMILES 3-(5-chloro-1H-indol-3-yl)-4-[3-[2-(methylamino)ethyl]indol-1-yl]pyrrole-2,5-dione, return its ring count.",5,ring_count
192,"What is the total number of rings in 8-(2-piperidin-2-ylethoxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline?",5,ring_count
193,What is the total number of rings in 4-chloro-N-[2-ethoxy-5-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide?,3,ring_count
194,Find the number of rings contained in 1-(3-fluoropropyl)-3-[2-(quinazolin-4-ylamino)ethyl]urea.,2,ring_count
195,"Count the number of rings in [3-(diethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.",4,ring_count
196,"Compute the ring count of 2-methyl-4-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-oxazole.",3,ring_count
197,Report the number of rings in the molecule N-[(3-ethylimidazol-4-yl)methyl]-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide.,3,ring_count
198,How many ring systems does N-(dicyclopropylmethyl)-3-methoxypyrazin-2-amine contain?,3,ring_count
199,"What is the total number of rings in (7R)-4-amino-7-(4-fluorophenyl)-2-methyl-7,8-dihydro-6H-quinazolin-5-one?",3,ring_count
200,"Determine whether 5-ethyl-12-(2H-tetrazol-5-yl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one includes a ester functional group.",0,functional_group
201,"Determine whether 1,1,3,3,4,4,6,7,8,9-decamethylbenzo[g]isochromene-5,10-dione;5,6,7,8,15,16,17,18,20,21-decamethyl-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione;1,3,5,6,7,8-hexamethylbenzo[f]benzimidazole-2,4,9-trione;2,3,5,6,7,8-hexamethylbenzo[f][1]benzofuran-4,9-dione;3,4,6,7,8,9-hexamethylbenzo[g]chromene-2,5,10-trione;2,3,6,7,9,9-hexamethylxanthene-1,4,5,8-tetrone;1,3,3,4,6,7,8,9-octamethyl-4a,10a-dihydrobenzo[g]quinoxaline-2,5,10-trione;5,6,7,8,16,17,18,19-octamethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-2,12-dione includes a ketone functional group.",1,functional_group
202,Does O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)[C@@H]1CCCO1 have at least one amine group?,1,functional_group
203,"Assess whether 4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbaldehyde exhibits a phenol group.",0,functional_group
204,Does the molecule 5-ethylcyclohex-3-en-1-ol contain a alcohol functional group?,1,functional_group
205,Does the molecule N=c1occ(O)nc1N contain a ketone functional group?,0,functional_group
206,Is a amine group present in CC1CC1C1NC1C=O?,1,functional_group
207,Does the molecule (3S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide contain a phenol functional group?,0,functional_group
208,"Does N,N-dimethylfuran-2-amine have at least one amine group?",1,functional_group
209,Is a ester group present in NC(=O)C1CN=C(N)O1?,0,functional_group
210,Assess whether (3S)-4-(4-chlorobenzoyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one exhibits a amine group.,1,functional_group
211,Does the molecule COc1c(C2CCCN2CCOc2cccc(C#N)c2)c(C)nn1C contain a amide functional group?,0,functional_group
212,Does the SMILES ethyl N-methanimidoylcarbamate encode a amine functional group?,1,functional_group
213,Does the molecule N#CC1CC(=O)CN1 contain a ester functional group?,0,functional_group
214,Determine whether O=C1CN2CC2C(=O)N1 includes a amine functional group.,1,functional_group
215,Check if the structure 1-ethyl-3-naphthalen-1-yl-1-phenylurea contains a halide.,0,functional_group
216,"Is the amide functional group found in N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]pyrazine-2-carboxamide?",1,functional_group
217,Check if the structure 3-amino-N-[1-[4-[2-[1-(2-aminoanilino)ethyl]phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]propanamide contains a ester.,0,functional_group
218,"Is a ketone group present in 2-(3,4-dimethoxyphenyl)-N-(1H-imidazol-5-yl)-1H-benzimidazole-4-carboxamide?",1,functional_group
219,"Check if the structure 2-bromo-N-methyl-N-(5,6,7,8-tetrahydroquinolin-8-yl)furan-3-carboxamide contains a phenol.",0,functional_group
220,"For the molecule 4-(3-acetylphenyl)-N-(6-methoxy-3-pyridinyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide, is a amine functional group present?",1,functional_group
221,"For the molecule O=C1C(O)CC2CN12, is a phenol functional group present?",0,functional_group
222,"Does the SMILES 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one encode a amine functional group?",1,functional_group
223,Does the molecule 1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-nitrophenyl)urea contain a nitro functional group?,0,functional_group
224,Determine whether CC.CC(=O)N/N=C(/c1cccc([N+](=O)[O-])c1)C(C)C includes a amide functional group.,1,functional_group
225,"For the molecule 1-(3-chloro-6-methoxyquinolin-4-yl)-2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethanol, is a ketone functional group present?",0,functional_group
226,Does the molecule COc1cc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)c([N+](=O)[O-])cc1OC contain a amine functional group?,1,functional_group
227,Assess whether N#CC(=C(N)Sc1ccccc1N)c1cccc(C(O)c2ccccc2)c1 exhibits a phenol group.,0,functional_group
228,Identify if CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(CC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 contains a ketone.,1,functional_group
229,"Does N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]benzamide have at least one nitro group?",0,functional_group
230,"Is a amine group present in 2-[1,4-dimethyl-3-(2,3,4-trimethylphenyl)pyrazol-5-yl]ethanamine?",1,functional_group
231,"Is the carboxylic_acid functional group found in N-[2-(butylcarbamoyl)phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carboxamide?",0,functional_group
232,"Does the SMILES [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate encode a ester functional group?",1,functional_group
233,Does the SMILES (4-hydroxy-1-sulfanylbutyl)phosphonic acid encode a nitro functional group?,0,functional_group
234,"For the molecule 4,7-dihydro-2H-triazolo[4,5-d]pyrimidine, is a amine functional group present?",1,functional_group
235,Identify if N#CC(=Cc1cccc2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N contains a ketone.,0,functional_group
236,"Does the molecule 5-amino-3-[2-(1H-indol-3-yl)ethyl]-8-methoxy-1,10b-dihydrochromeno[3,4-c]pyridine-2,4-dione contain a ketone functional group?",1,functional_group
237,Does N=COC12CC(=O)C1C2 have at least one amide group?,0,functional_group
238,Does CC12C(O)CC1C1CC12 have at least one alcohol group?,1,functional_group
239,"Assess whether 14-butyl-11-oxa-7,14-diazadispiro[5.1.58.26]pentadecan-15-one exhibits a carboxylic_acid group.",0,functional_group
240,"For the molecule N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-(4-nonoxyphenyl)benzamide, is a amine functional group present?",1,functional_group
241,Assess whether CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O exhibits a halide group.,0,functional_group
242,"Identify if [(3S)-3-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-(1,3-oxazol-5-yl)methanone contains a amide.",1,functional_group
243,Determine whether 1-(1-benzofuran-3-yl)-N-ethylbutan-1-amine includes a amide functional group.,0,functional_group
244,Is a amine group present in CN1C(=O)OC2(CCN(CCC(C(=O)N(C)C(Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21?,1,functional_group
245,"Check if the structure 1-(2,3-difluorophenyl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanol contains a nitro.",0,functional_group
246,"Does the SMILES 3,4-dihydro-1H-isoquinolin-2-yl-[1-(methylaminomethyl)cyclopropyl]methanone encode a ketone functional group?",1,functional_group
247,"Assess whether 1-(2,2-dimethylcyclopropyl)propan-2-ol exhibits a ester group.",0,functional_group
248,"Does the SMILES ethyl (2S)-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]-2-[(2-phenoxyacetyl)amino]propanoate encode a amide functional group?",1,functional_group
249,Identify if 2-methyl-5-nitro-3H-pyrazole-1-carboxamide contains a phenol.,0,functional_group
250,Determine whether CC(=O)C1=C(C)NCC1 includes a ketone functional group.,1,functional_group
251,Determine whether OCC12NC1CC2O includes a phenol functional group.,0,functional_group
252,"Does 4-(dimethylsulfamoyl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl]benzamide have at least one amine group?",1,functional_group
253,Does Cc1nc2ncccc2c(=O)n1CCNC(=O)/C=C/c1ccccc1 have at least one carboxylic_acid group?,0,functional_group
254,Check if the structure C#C.CC(C)(C)CN(CC(O)O)C(=O)OC(C)(C)C.Clc1ccccc1 contains a amine.,1,functional_group
255,"Check if the structure N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide contains a alcohol.",0,functional_group
256,"Identify if 4-(2,5-dimethylthiophen-3-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxobutanamide contains a amide.",1,functional_group
257,"Assess whether heptane-2,3-dione exhibits a amine group.",0,functional_group
258,"For the molecule (10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) butanoate, is a ketone functional group present?",1,functional_group
259,"Identify if 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide contains a nitro.",0,functional_group
260,Does the SMILES N-[(2-hydroxy-5-nitrophenyl)methyl]-4-(phenoxymethyl)benzamide encode a amide functional group?,1,functional_group
261,Does the molecule CC(N)C(C#N)OC=O contain a halide functional group?,0,functional_group
262,Is a ketone group present in N-cyclopropyl-1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carboxamide?,1,functional_group
263,Is a halide group present in N#Cc1ccc(-c2cc(O)c(=O)[nH]n2)cc1?,0,functional_group
264,Is a halide group present in C#C/C(Cl)=C\n1cc(C(C)C)nc1C?,1,functional_group
265,"Is the halide functional group found in 1-ethyl-3-[6-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]urea?",0,functional_group
266,Check if the structure 4-[1-(3-chlorophenyl)triazol-4-yl]pyridine contains a halide.,1,functional_group
267,Is the nitro functional group found in CCC(=O)N1C2CCC21?,0,functional_group
268,"Does 1,1,1,3,3,3-hexafluoropropan-2-yl N-(4-methylphenyl)sulfonylcarbamate have at least one halide group?",1,functional_group
269,Does the SMILES disodium;(2-ethenylphenyl)-dioxidoborane encode a halide functional group?,0,functional_group
270,"Determine whether 1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide includes a amide functional group.",1,functional_group
271,Check if the structure C#CCOc1nc(F)c(Cl)c2c1Oc1cc(Br)c(Br)cc1O2 contains a amine.,0,functional_group
272,"For the molecule (2S)-2-benzylsulfanyl-N-(2-benzylsulfanylethyl)propanamide, is a amide functional group present?",1,functional_group
273,Determine whether 4-acetamido-N-ethyl-1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide includes a nitro functional group.,0,functional_group
274,Assess whether CC1Cc2ccc(O)n21 exhibits a alcohol group.,1,functional_group
275,"For the molecule 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-4-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid, is a nitro functional group present?",0,functional_group
276,Assess whether CC(O)C(=NO)C1CC1 exhibits a alcohol group.,1,functional_group
277,"Does the molecule (2R)-N-(3-bromophenyl)-2-(2,5-dimethylphenoxy)butanamide contain a aldehyde functional group?",0,functional_group
278,Is the ketone functional group found in CC(C)c1ccc(C=C2CN(C)CC3(C2=O)C(c2ccc(C(C)C)cc2)C2CSCN2C32C(=O)Nc3ccccc32)cc1?,1,functional_group
279,Does (2R)-2-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpropanamide have at least one aldehyde group?,0,functional_group
280,"For the molecule [NH3+]C12CC1NC2C(=O)[O-], is a amine functional group present?",1,functional_group
281,Does the SMILES 2-[[4-[4-[(5-iodo-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid encode a phenol functional group?,0,functional_group
282,Does Nc1c[nH]c2[nH]ncc12 have at least one amine group?,1,functional_group
283,"Does the molecule 1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide contain a halide functional group?",0,functional_group
284,Determine whether CC12CCC1OC(=O)C2 includes a ester functional group.,1,functional_group
285,"Does 5-[2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione have at least one phenol group?",0,functional_group
286,"Assess whether (1R,2R,3S,4R)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid exhibits a ester group.",1,functional_group
287,Does the SMILES N=COc1occc1O encode a nitro functional group?,0,functional_group
288,"Determine whether 3-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one includes a amine functional group.",1,functional_group
289,Is the alcohol functional group found in N-[[1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]methyl]-2-(tetrazol-1-yl)acetamide?,0,functional_group
290,Is a amine group present in OC12C3C4CN(C41)C32?,1,functional_group
291,"For the molecule 1-(pyridin-4-ylmethyl)-4,6-bis(trifluoromethyl)pyrazolo[5,4-b]pyridine, is a phenol functional group present?",0,functional_group
292,"Does the SMILES (4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one encode a amine functional group?",1,functional_group
293,Check if the structure methyl 3-amino-3-oxopropanoate contains a phenol.,0,functional_group
294,"Identify if 1-(5-bromo-4-methoxypyrimidin-2-yl)-3-methyl-3,4-dihydro-2H-quinoline contains a halide.",1,functional_group
295,Identify if 2-[2-chloro-6-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide contains a nitro.,0,functional_group
296,Identify if C#CC1(O)C2CCCC21 contains a alcohol.,1,functional_group
297,Is the amine functional group found in O=CC12CC(O1)C2=NO?,0,functional_group
298,"Check if the structure (9S)-9-(3-chlorophenyl)-N-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide contains a halide.",1,functional_group
299,Check if the structure N#CCCNC(=O)CS(=O)(=O)c1ccc(C(=O)O)o1 contains a halide.,0,functional_group
300,Does the molecule COc1cc(/C=C\C(=O)NC2=NCCS2)ccc1OCC(C)C contain any triple bonds?,0,bond_type
301,Check if the structure (2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide has a triple bond.,0,bond_type
302,Does 1H-azocin-2-one feature any double bonds?,1,bond_type
303,Assess whether N-[1-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-2-oxopyrimidin-4-yl]acetamide contains a triple bond type.,0,bond_type
304,Determine whether CC1C2OC=NCC12O includes at least one double bond.,1,bond_type
305,"For the molecule [8-butyl-5-(4-chlorophenyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] pentanoate, does a triple bond exist?",0,bond_type
306,Determine whether 2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-6-methylsulfanylbenzenecarbothioamide includes at least one double bond.,1,bond_type
307,"For the molecule Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2ccncc2)c(C#N)cc1-c1ccccc1, does a double bond exist?",0,bond_type
308,Is a double bond found in the SMILES O=C(O)COc1ccccc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O?,1,bond_type
309,Is a triple bond found in the SMILES CC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)cc(C)c(C=O)c2O)[C@@H]1C?,0,bond_type
310,"Does (7R)-7-(4-hydroxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide feature any aromatic bonds?",1,bond_type
311,Check if the structure N-[(2S)-4-[(4-methyloxan-4-yl)methylamino]-4-oxobutan-2-yl]cyclopentanecarboxamide has a aromatic bond.,0,bond_type
312,Is a aromatic bond found in the SMILES 7-chloro-6-methoxy-4-methylchromen-2-one?,1,bond_type
313,Is a triple bond found in the SMILES 4-[anilino(dimethoxyphosphoryl)methyl]-2-methoxyphenol?,0,bond_type
314,"For the molecule C1CC23CCC2(CO3)O1, does a double bond exist?",0,bond_type
315,Does 2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide feature any double bonds?,1,bond_type
316,Is a double bond found in the SMILES N-[2-(3-benzylsulfanylindol-1-yl)ethyl]-2-methoxybenzamide?,1,bond_type
317,"Does (2R)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide feature any triple bonds?",0,bond_type
318,Assess whether C[C@H](NCc1nccc(=N)[nH]1)c1ccc(-c2cccc(C#N)c2)cc1 contains a triple bond type.,1,bond_type
319,Determine whether N#Cc1ccc(Cl)cc1NC(=O)N1CCCC1 includes at least one double bond.,1,bond_type
320,Assess whether 4-bromo-N-(4-tert-butylcyclohexyl)-1-methylpyrazole-5-carboxamide contains a triple bond type.,0,bond_type
321,"For the molecule OCC1OCC12CCC2, does a triple bond exist?",0,bond_type
322,Is a aromatic bond found in the SMILES 7-fluoro-2-[3-[3-(3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?,1,bond_type
323,"Determine whether N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide includes at least one triple bond.",0,bond_type
324,Are aromatic bonds present in 3-[(1R)-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-nitroethyl]-1H-indole?,1,bond_type
325,Determine whether Cn1cc2n([c]1=[Pt])-c1[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc1Oc1ccccc1-2 includes at least one triple bond.,0,bond_type
326,"Check if the structure N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-iodobenzamide has a aromatic bond.",1,bond_type
327,"Assess whether N-benzhydryl-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxamide contains a triple bond type.",0,bond_type
328,"Is a double bond found in the SMILES 4-amino-5-methoxy-1,3-dioxol-2-one?",1,bond_type
329,Does C#Cc1ncc(C)cn1 feature any double bonds?,0,bond_type
330,Does the molecule C#CC(C#C)=NO contain any double bonds?,1,bond_type
331,"Does 4-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1,4-benzoxazin-3-one feature any triple bonds?",0,bond_type
332,Does the molecule 2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-pyridin-3-ylacetamide contain any double bonds?,1,bond_type
333,Does the chemical structure CC1(c2cnon2)CO1 include double bonding?,0,bond_type
334,"Does the molecule 2-methyl-4-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine contain any double bonds?",1,bond_type
335,Determine whether CN(C)C(=O)CCN1C(=O)C(CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O includes at least one triple bond.,0,bond_type
336,"Determine whether 4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylprop-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide includes at least one aromatic bond.",1,bond_type
337,Check if the structure N-[4-[methoxy(methyl)sulfamoyl]phenyl]quinoline-2-carboxamide has a triple bond.,0,bond_type
338,"Check if the structure 3-amino-N-[6-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-5-(2-methoxyethyl)pyrrolo[2,3-b]pyrazine-2-carboxamide has a double bond.",1,bond_type
339,Check if the structure benzyl N-[4-methyl-1-oxo-1-[(4-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate has a triple bond.,0,bond_type
340,"Determine whether 4-(azetidin-1-yl)-3-[5-(4-cyclopropylphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine includes at least one aromatic bond.",1,bond_type
341,Identify whether Cc1nc(N)oc(=O)n1 has any triple bonds.,0,bond_type
342,"Is a aromatic bond found in the SMILES 3-(1-methylsulfonylpiperidin-3-yl)-N-(oxolan-2-ylmethyl)imidazo[1,5-a]pyridine-1-carboxamide?",1,bond_type
343,Determine whether CCCc1cc(O)c2c(c1C(C)=O)O[C@@](C)(CCC=C(C)C)C=C2 includes at least one triple bond.,0,bond_type
344,Does the molecule CC1C(O)CCC1(C)C contain any aromatic bonds?,0,bond_type
345,Check if the structure COc1ccc(-c2ccc(C(=O)N3CCOCC3CC(=O)O)o2)cc1 has a aromatic bond.,1,bond_type
346,Determine whether CC(O)C(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)O includes at least one double bond.,1,bond_type
347,Assess whether C[C@H](c1ccco1)N(C)C(=O)Nc1cnn(-c2ccccc2)c1 contains a triple bond type.,0,bond_type
348,Check if the structure CC(C)(C)c1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1 has a aromatic bond.,1,bond_type
349,Does ON=C1C2OC3C1OC23 feature any triple bonds?,0,bond_type
350,Assess whether O=C1CCCC2NC12 contains a double bond type.,1,bond_type
351,Are triple bonds present in Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(Br)cc23)c1?,0,bond_type
352,Assess whether Cc1cc2c(c(C)c1-c1ccc(CN3CCOCC3)cc1)C(c1ccccc1)CC(C)(C)O2 contains a aromatic bond type.,1,bond_type
353,Is a triple bond found in the SMILES CC(C)C(C(N)=O)c1ccc(Cl)cc1?,0,bond_type
354,Does the molecule COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1 contain any aromatic bonds?,1,bond_type
355,Check if the structure CN.O=C1NCCC1NCc1nnc(C2CC2)o1 has a triple bond.,0,bond_type
356,Assess whether Oc1ncc2ccc(Br)cc2n1 contains a aromatic bond type.,1,bond_type
357,Check if the structure O=C1CC(C2CC2)=CN1 has a triple bond.,0,bond_type
358,Does NC1=[NH+]CC(C(=O)[O-])C1 feature any double bonds?,1,bond_type
359,Does the chemical structure COc1ncccc1CN1CCN(c2ccc3nnc(C)n3n2)CC1 include double bonding?,0,bond_type
360,Is a aromatic bond found in the SMILES O=C(NCc1nncn1CCc1ccccc1)[C@H]1CCc2ccccc2O1?,1,bond_type
361,Identify whether COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c(O)c1 has any triple bonds.,0,bond_type
362,Is a double bond found in the SMILES CC1CC2C(C)C2(O)C1?,0,bond_type
363,Does the molecule Cc1cc(I)ccc1S(C)(=O)=O contain any aromatic bonds?,1,bond_type
364,Assess whether Cc1cc(NC(=O)CN2CCC[C@@H](C)C2)n([C@@H]2CCS(=O)(=O)C2)n1 contains a double bond type.,1,bond_type
365,Does CC(C)c1nc2c(n1[C@H](C)c1ccccc1)C(C(Cc1ccccc1)C(=O)O)CCC2 feature any triple bonds?,0,bond_type
366,Is a double bond found in the SMILES CCn1cc(Br)cc1C(=O)NC1(c2nnc[nH]2)CCC1?,1,bond_type
367,Identify whether CC(C)(C)NC1Cc2cccc(N)c2C1 has any triple bonds.,0,bond_type
368,Identify whether CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1 has any aromatic bonds.,1,bond_type
369,Check if the structure CCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O has a aromatic bond.,0,bond_type
370,Identify whether CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(Br)cc2)CC1 has any aromatic bonds.,1,bond_type
371,Assess whether N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cn(C2CCCCC2)c1=O contains a double bond type.,1,bond_type
372,Identify whether CCC(C=O)CC#N has any aromatic bonds.,0,bond_type
373,"For the molecule C=CC(=O)N1CCC[C@@H](c2ccccn2)C1, does a triple bond exist?",0,bond_type
374,"For the molecule C#CC1(O)C(O)C2OC21, does a triple bond exist?",1,bond_type
375,Does CCNC(=N)c1ccc(N2CCN(c3ccccc3)CC2)cc1 feature any triple bonds?,0,bond_type
376,Determine whether CCCCNC(=O)N1CCC2(CC1)C[C@H](Oc1cccnc1)CO2 includes at least one double bond.,1,bond_type
377,Does the chemical structure CCN(CC)C(=O)c1cccc(-c2c(COC)n[nH]c2C)c1 include triple bonding?,0,bond_type
378,"For the molecule CCN(CC)CCCN1CCN2CCC[C@H]2C1, does a double bond exist?",0,bond_type
379,Check if the structure COc1cc(C(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc(OC)c1OC has a aromatic bond.,1,bond_type
380,Does the molecule CC1Oc2ccc(-c3nc(CN)[nH]c3Br)cc2NC1=O contain any double bonds?,1,bond_type
381,Check if the structure CC1(C)C=C2C3CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1 has a triple bond.,0,bond_type
382,Identify whether COC(C)CCC=O has any double bonds.,1,bond_type
383,Are double bonds present in CN1CCCC1C1C[S+]([O-])C(c2ccccc2)(C2CCCCC2)O1?,0,bond_type
384,Identify whether CC1CC2C(O)COC12 has any double bonds.,0,bond_type
385,Does the chemical structure CC1(O)C=CC2CC21 include double bonding?,1,bond_type
386,Assess whether C=C(C)Cn1ccc2c(Oc3ccc(NC)cc3)ncnc21 contains a aromatic bond type.,1,bond_type
387,Is a triple bond found in the SMILES CCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)C2)c1?,0,bond_type
388,Check if the structure Nc1ccc(Oc2cc(N)ccc2OCCCCCCOc2ccc(-c3ccccc3)cc2)cc1 has a aromatic bond.,1,bond_type
389,Are triple bonds present in C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc3[nH]c(-c4cccc(F)c4)nc3c1)C2=O?,0,bond_type
390,"For the molecule CCOC(OCC)N1C(=O)C2(C(OCC)OCC)CC3C(OC(=O)N3N)c3cccc1c32, does a aromatic bond exist?",1,bond_type
391,Are triple bonds present in CCCN1CCN(c2ncnc3sc(C(=O)NC4CCCCCC4)c(C)c23)CC1?,0,bond_type
392,Does the chemical structure C[C@H](NC(=O)c1nccnc1C(=O)N1CCCCC1)c1ccc2[nH]ccc2c1 include aromatic bonding?,1,bond_type
393,Does the chemical structure CC1=CC(=O)C=C(C)C1(O)C#C/C(C)=C(\C)C(=O)O include aromatic bonding?,0,bond_type
394,Are double bonds present in CC12C3=CCC1C2C=C3?,1,bond_type
395,Are aromatic bonds present in N#CCC1C2OCOC12?,0,bond_type
396,Does CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O feature any double bonds?,1,bond_type
397,Is a triple bond found in the SMILES COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)cc1OC?,0,bond_type
398,Are aromatic bonds present in CCCn1c(SCc2nc3ccccc3o2)nnc1-c1cccc(C)c1?,1,bond_type
399,Assess whether CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F contains a double bond type.,0,bond_type
400,Classify the molecule O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1 with respect to its BACE inhibitory activity.,0,bace
401,"Given the SMILES Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1, determine if it has BACE inhibition properties.",1,bace
402,Classify the molecule S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C with respect to its BACE inhibitory activity.,0,bace
403,What is the BACE property classification for the compound Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1?,1,bace
404,Predict the BACE inhibitor property for the molecule with SMILES: Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(=O)[O-])COC(C)(C)C)CC)N,0,bace
405,Evaluate the BACE activity of the molecule encoded as O1C2COCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1.,0,bace
406,Evaluate the BACE activity of the molecule encoded as O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N.,0,bace
407,Is the compound represented by S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C a BACE inhibitor?,0,bace
408,Predict the BACE inhibitor property for the molecule with SMILES: Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C,0,bace
409,What is the BACE property classification for the compound Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2OC?,0,bace
410,"Given the SMILES Fc1ccc(cc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2, determine if it has BACE inhibition properties.",1,bace
411,"Given the SMILES O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C, determine if it has BACE inhibition properties.",0,bace
412,What is the BACE property classification for the compound Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N?,0,bace
413,"For the molecule Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1, return whether it is a BACE inhibitor or not.",0,bace
414,"Given the SMILES O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1ccccc1)N, determine if it has BACE inhibition properties.",0,bace
415,What is the BACE property classification for the compound S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1?,1,bace
416,"From the SMILES O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2, predict the binary BACE property.",1,bace
417,Is the compound represented by Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C a BACE inhibitor?,0,bace
418,"From the SMILES FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC, predict the binary BACE property.",1,bace
419,Is the compound represented by O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1 a BACE inhibitor?,0,bace
420,Evaluate the BACE activity of the molecule encoded as O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C.,0,bace
421,Can you assess whether Clc1ccc(cc1)C1(CCCC1)c1nc(sc1)N corresponds to a BACE inhibitor?,0,bace
422,"Given the SMILES FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C, determine if it has BACE inhibition properties.",1,bace
423,"From the SMILES Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F, predict the binary BACE property.",0,bace
424,What is the BACE property classification for the compound O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N?,0,bace
425,What is the BACE property classification for the compound O1CCC(CC1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(OC)ccc1?,0,bace
426,Classify the molecule O(C)C1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1 with respect to its BACE inhibitory activity.,0,bace
427,"From the SMILES O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1, predict the binary BACE property.",0,bace
428,"For the molecule Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2, return whether it is a BACE inhibitor or not.",1,bace
429,Classify the molecule O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1 with respect to its BACE inhibitory activity.,1,bace
430,Does the structure Clc1cc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc(Cl)c1 act as a BACE inhibitor?,1,bace
431,Evaluate the BACE activity of the molecule encoded as s1ccnc1-c1cc(ccc1)CC(NC(=O)C(O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2.,1,bace
432,Does the structure O=C1N(CCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C act as a BACE inhibitor?,0,bace
433,Classify the molecule O=C1N(C)C(=NC1(c1cc(ccc1)-c1cc(ccc1)C#N)c1ccncc1)N with respect to its BACE inhibitory activity.,1,bace
434,Is the compound represented by S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC1CC1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C a BACE inhibitor?,0,bace
435,Classify the molecule Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1 with respect to its BACE inhibitory activity.,1,bace
436,What is the BACE property classification for the compound S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C?,0,bace
437,Classify the molecule O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N with respect to its BACE inhibitory activity.,0,bace
438,Does the structure O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)(C)C act as a BACE inhibitor?,1,bace
439,Does the structure Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1 act as a BACE inhibitor?,0,bace
440,Is the compound represented by O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)C)(C)C a BACE inhibitor?,0,bace
441,What is the BACE property classification for the compound S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1?,1,bace
442,"For the molecule S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1, return whether it is a BACE inhibitor or not.",0,bace
443,Can you assess whether Fc1c2c(ccc1)C(N=C2N)(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1 corresponds to a BACE inhibitor?,0,bace
444,"Given the SMILES O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N, determine if it has BACE inhibition properties.",0,bace
445,"Given the SMILES Brc1ccc(cc1C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1, determine if it has BACE inhibition properties.",0,bace
446,Evaluate the BACE activity of the molecule encoded as Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C.,0,bace
447,"For the molecule Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(nc(c1)CC)CC, return whether it is a BACE inhibitor or not.",1,bace
448,"Given the SMILES O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC, determine if it has BACE inhibition properties.",1,bace
449,Is the compound represented by Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cncnc1 a BACE inhibitor?,1,bace
450,Predict the BACE inhibitor property for the molecule with SMILES: Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,1,bace
451,"Given the SMILES S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1, determine if it has BACE inhibition properties.",1,bace
452,Does the structure Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O act as a BACE inhibitor?,0,bace
453,What is the BACE property classification for the compound FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1?,1,bace
454,Is the compound represented by Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3(CC2)CC3)C)c(F)cc1 a BACE inhibitor?,1,bace
455,Evaluate the BACE activity of the molecule encoded as Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1.,1,bace
456,Does the structure Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC=O)CC1)c1cc(ccc1)C(C)(C)C act as a BACE inhibitor?,0,bace
457,"Given the SMILES O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C, determine if it has BACE inhibition properties.",0,bace
458,Evaluate the BACE activity of the molecule encoded as S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C.,1,bace
459,Evaluate the BACE activity of the molecule encoded as s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@H]1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2.,1,bace
460,"Given the SMILES Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1, determine if it has BACE inhibition properties.",1,bace
461,Is the compound represented by S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C a BACE inhibitor?,1,bace
462,"For the molecule O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C, return whether it is a BACE inhibitor or not.",1,bace
463,What is the BACE property classification for the compound S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)C[C@@H](C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C?,1,bace
464,Evaluate the BACE activity of the molecule encoded as S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C.,0,bace
465,Is the compound represented by Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1 a BACE inhibitor?,1,bace
466,"Given the SMILES O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N, determine if it has BACE inhibition properties.",0,bace
467,"From the SMILES Oc1ccc(cc1-c1nccc(c1)C#CC)C1(N=C(C)C(=N1)N)C1CC1, predict the binary BACE property.",0,bace
468,Can you assess whether FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1 corresponds to a BACE inhibitor?,1,bace
469,"Given the SMILES S1(=O)(=O)CC(Cc2cc3c([nH]cc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1, determine if it has BACE inhibition properties.",0,bace
470,"For the molecule Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1, return whether it is a BACE inhibitor or not.",1,bace
471,Classify the molecule Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C with respect to its BACE inhibitory activity.,0,bace
472,Can you assess whether O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1 corresponds to a BACE inhibitor?,0,bace
473,What is the BACE property classification for the compound Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF?,1,bace
474,Is the compound represented by S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 a BACE inhibitor?,0,bace
475,What is the BACE property classification for the compound FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1?,1,bace
476,"From the SMILES FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO, predict the binary BACE property.",1,bace
477,"For the molecule Clc1ccccc1-c1cc(ccc1)C[NH+]1CCC2(N(S(=O)(=O)NC2)c2cc(F)ccc2)CC1C, return whether it is a BACE inhibitor or not.",0,bace
478,"From the SMILES O(C)c1ccccc1C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1, predict the binary BACE property.",0,bace
479,Does the structure S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1 act as a BACE inhibitor?,1,bace
480,Does the structure Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(O)C1)c1cc(ccc1)C(C)(C)C act as a BACE inhibitor?,0,bace
481,"From the SMILES O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N, predict the binary BACE property.",1,bace
482,Evaluate the BACE activity of the molecule encoded as S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C.,0,bace
483,"From the SMILES Clc1cc2nc(n(c2cc1)CCCC(=O)NCC[NH+]1CCOCC1)N, predict the binary BACE property.",0,bace
484,What is the BACE property classification for the compound Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N?,0,bace
485,Evaluate the BACE activity of the molecule encoded as O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C.,1,bace
486,Is the compound represented by S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F a BACE inhibitor?,1,bace
487,Evaluate the BACE activity of the molecule encoded as S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1.,0,bace
488,"Given the SMILES Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CCO)c1cc(ccc1)C(C)(C)C, determine if it has BACE inhibition properties.",0,bace
489,Can you assess whether O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1 corresponds to a BACE inhibitor?,0,bace
490,Evaluate the BACE activity of the molecule encoded as Clc1cc(cnc1)-c1cc(ccc1)C12N=C(OC1COCC2)N.,0,bace
491,Classify the molecule FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#C)nc2)ccc1F)N with respect to its BACE inhibitory activity.,1,bace
492,Is the compound represented by Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C a BACE inhibitor?,1,bace
493,Evaluate the BACE activity of the molecule encoded as S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1.,1,bace
494,"Given the SMILES Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OC(F)(F)Oc2cc1, determine if it has BACE inhibition properties.",0,bace
495,Evaluate the BACE activity of the molecule encoded as Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1.,1,bace
496,Predict the BACE inhibitor property for the molecule with SMILES: O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccc(cc1)C,0,bace
497,Does the structure Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 act as a BACE inhibitor?,1,bace
498,"From the SMILES O(CCC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1, predict the binary BACE property.",0,bace
499,Classify the molecule FC(F)(F)c1nccc(c1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1 with respect to its BACE inhibitory activity.,0,bace
500,"From the SMILES FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1, predict the binary BACE property.",1,bace
501,"From the SMILES Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1, predict the binary BACE property.",0,bace
502,Is the compound represented by Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 a BACE inhibitor?,1,bace
503,Evaluate the BACE activity of the molecule encoded as Fc1ccc(cc1C#N)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2.,1,bace
504,Can you assess whether S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C corresponds to a BACE inhibitor?,1,bace
505,Is the compound represented by S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2 a BACE inhibitor?,1,bace
506,Can you assess whether S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C corresponds to a BACE inhibitor?,1,bace
507,Can you assess whether S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1 corresponds to a BACE inhibitor?,1,bace
508,Predict the BACE inhibitor property for the molecule with SMILES: Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(OC)=O)CC1)c1cc(ccc1)C(C)(C)C,0,bace
509,"From the SMILES O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccncc1, predict the binary BACE property.",0,bace
510,Does the structure O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N act as a BACE inhibitor?,0,bace
511,What is the BACE property classification for the compound Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1?,1,bace
512,Can you assess whether Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 corresponds to a BACE inhibitor?,1,bace
513,Does the structure O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C act as a BACE inhibitor?,1,bace
514,Classify the molecule O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N with respect to its BACE inhibitory activity.,0,bace
515,Evaluate the BACE activity of the molecule encoded as Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1occ(n1)C(C)(C)C.,0,bace
516,"From the SMILES Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[N@@H+](C1)Cc1ccccc1, predict the binary BACE property.",0,bace
517,"From the SMILES O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1)N, predict the binary BACE property.",0,bace
518,"Given the SMILES Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)CC(C)(C)C, determine if it has BACE inhibition properties.",0,bace
519,Predict the BACE inhibitor property for the molecule with SMILES: Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#N,1,bace
520,Predict the BACE inhibitor property for the molecule with SMILES: S1(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,0,bace
521,Classify the molecule Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C)c1cc(ccc1)C(C)(C)C with respect to its BACE inhibitory activity.,1,bace
522,"From the SMILES S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)CC, predict the binary BACE property.",1,bace
523,"For the molecule s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1, return whether it is a BACE inhibitor or not.",0,bace
524,Classify the molecule FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C with respect to its BACE inhibitory activity.,1,bace
525,Predict the BACE inhibitor property for the molecule with SMILES: O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C,1,bace
526,"For the molecule O1C[C@H](NC(=O)c2cc(cc(c2)[C@@H](O)[NH2+][C@H](C\C=C\C1)c1ccccc1)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C, return whether it is a BACE inhibitor or not.",1,bace
527,Does the structure n1cc(cnc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)c1ccccc1 act as a BACE inhibitor?,0,bace
528,Evaluate the BACE activity of the molecule encoded as O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C.,1,bace
529,Evaluate the BACE activity of the molecule encoded as Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N.,1,bace
530,Predict the BACE inhibitor property for the molecule with SMILES: O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1,0,bace
531,Classify the molecule Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1 with respect to its BACE inhibitory activity.,1,bace
532,Does the structure O=C(NCC=C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 act as a BACE inhibitor?,0,bace
533,"For the molecule S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C, return whether it is a BACE inhibitor or not.",1,bace
534,Does the structure FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC act as a BACE inhibitor?,1,bace
535,What is the BACE property classification for the compound O(CCC)c1cc(cc(N2CCCC2=O)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1?,0,bace
536,"Given the SMILES S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1, determine if it has BACE inhibition properties.",0,bace
537,Can you assess whether Fc1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 corresponds to a BACE inhibitor?,1,bace
538,"For the molecule S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C, return whether it is a BACE inhibitor or not.",1,bace
539,"For the molecule n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccccc1, return whether it is a BACE inhibitor or not.",0,bace
540,"For the molecule OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)C(C)C)Cc1ccccc1)CC(C(=O)NCCCC)C, return whether it is a BACE inhibitor or not.",0,bace
541,"For the molecule O1C2CCCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1, return whether it is a BACE inhibitor or not.",0,bace
542,Predict the BACE inhibitor property for the molecule with SMILES: S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C,1,bace
543,Classify the molecule Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1 with respect to its BACE inhibitory activity.,1,bace
544,Predict the BACE inhibitor property for the molecule with SMILES: S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C,1,bace
545,Can you assess whether Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C corresponds to a BACE inhibitor?,0,bace
546,"For the molecule O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N, return whether it is a BACE inhibitor or not.",1,bace
547,"From the SMILES S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1, predict the binary BACE property.",1,bace
548,Is the compound represented by O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1 a BACE inhibitor?,0,bace
549,"For the molecule O1C[C@@]2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1, return whether it is a BACE inhibitor or not.",0,bace
550,Can you assess whether S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 corresponds to a BACE inhibitor?,0,bace
551,What is the BACE property classification for the compound Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(F)ccc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1?,1,bace
552,Can you assess if C1=CC=CC4=C1C(N(CCCN3CCN(C2=NC=CC=N2)CC3)[S]4(=O)=O)=O penetrates the blood-brain barrier?,1,bbbp
553,Does the compound C1=CC(=CC=C1[S](CC)(=O)=O)F cross the blood-brain barrier?,1,bbbp
554,Does the compound OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 cross the blood-brain barrier?,0,bbbp
555,"Given the SMILES C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl, determine if it penetrates the BBB.",1,bbbp
556,Will the molecule CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O be brain-penetrant?,1,bbbp
557,Classify the molecule [C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2 with respect to blood-brain barrier permeability.,1,bbbp
558,"Given the SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5, determine if it penetrates the BBB.",1,bbbp
559,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O,1,bbbp
560,Will the molecule COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3 be brain-penetrant?,1,bbbp
561,Can you assess if C1=CC=CC=C1C(C2=CC=CC=C2)(CCN4CCC(N3CCCCC3)(C(N)=O)CC4)C#N penetrates the blood-brain barrier?,1,bbbp
562,Does the compound C1=C(CC\C(CN)=C/F)C=CC(=C1)F cross the blood-brain barrier?,1,bbbp
563,Does the compound CCCCNC(=O)OCC(C)(CCC)COC(N)=O cross the blood-brain barrier?,1,bbbp
564,Can you assess if CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 penetrates the blood-brain barrier?,0,bbbp
565,Does the compound C1=CC=CC3=C1C2(C(NC(=O)CC2)=O)CCC3=O cross the blood-brain barrier?,1,bbbp
566,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)(=O)=O,1,bbbp
567,Does the compound Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O cross the blood-brain barrier?,1,bbbp
568,"Given the SMILES OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O, determine if it penetrates the BBB.",1,bbbp
569,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C1=CC(=CC4=C1N(C3CCN(CCNC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=O)Cl,1,bbbp
570,Can you assess if C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-] penetrates the blood-brain barrier?,1,bbbp
571,"For the molecule ClCCN(N=O)C(=O)NC1CCCCC1, return if it has BBB permeability or not.",1,bbbp
572,What is the BBBP classification for the compound [Cl-].[Cl-].[Cl-].COc1cccnc1CCCCNC2=NC=C(Cc3ccc(C)nc3)C(=O)N2.[H+].[H+].[H+]?,0,bbbp
573,Classify the molecule C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F with respect to blood-brain barrier permeability.,1,bbbp
574,Does the compound CO/N=C(C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(COC(C)=O)C[S]2=O)C(O)=O)/c3csc(N)n3 cross the blood-brain barrier?,0,bbbp
575,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C1=NC(=C(C2=C1[NH]C3=C2C(=CC=C3)OC4=CC=C(C=C4)Cl)COC)C(OC(C)C)=O,1,bbbp
576,"Given the SMILES [C@@H]3(C1=CC=CC=C1)CN2CCSC2=N3, determine if it penetrates the BBB.",1,bbbp
577,Can you assess if Cc1ncsc1CCCl penetrates the blood-brain barrier?,1,bbbp
578,"For the molecule C(C(C(CC)C)C(N)=O)C, return if it has BBB permeability or not.",1,bbbp
579,Can you assess if C1=C(C3=C(N=C1N2CCN(CC)CC2)CCCCCC3)C4=CC=C(F)C=C4 penetrates the blood-brain barrier?,1,bbbp
580,Will the molecule C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C be brain-penetrant?,1,bbbp
581,Does the compound C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4 cross the blood-brain barrier?,1,bbbp
582,What is the BBBP classification for the compound C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O?,1,bbbp
583,"From the SMILES C(C(C(OCOC(C(C)(C)C)=O)=O)CCC)CC, predict the binary BBBP property.",1,bbbp
584,What is the BBBP classification for the compound C1=CC=NC=C1C(N(CC)CC)=O?,1,bbbp
585,Evaluate whether CN1CCN(CC/C=C/2c3ccccc3Sc4ccc(cc24)[S](=O)(=O)N(C)C)CC1 crosses the blood-brain barrier.,1,bbbp
586,"For the molecule C1=CC=CC2=C1C3=C(C2)CCOC3(CCN(C)C)C, return if it has BBB permeability or not.",1,bbbp
587,Classify the molecule C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CCC4 with respect to blood-brain barrier permeability.,1,bbbp
588,Does the compound C1=CC=CC2=C1C(=C3C(=N2)CCCC3O)N cross the blood-brain barrier?,1,bbbp
589,"Given the SMILES C1=C(C=CC=C1O)NC(C)=O, determine if it penetrates the BBB.",1,bbbp
590,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: [C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO,1,bbbp
591,Classify the molecule C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC with respect to blood-brain barrier permeability.,1,bbbp
592,"For the molecule COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO, return if it has BBB permeability or not.",0,bbbp
593,Can you assess if CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 penetrates the blood-brain barrier?,1,bbbp
594,Can you assess if C2=C(C1(C(N(C(=O)N(C1=O)COC)COC)=O)CC)C=CC=C2 penetrates the blood-brain barrier?,1,bbbp
595,"For the molecule [C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)COC(=O)C)(CC2Cl)C)CCC4=CC(=O)C=CC34C, return if it has BBB permeability or not.",1,bbbp
596,"From the SMILES Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4, predict the binary BBBP property.",0,bbbp
597,Classify the molecule [C@H](CCOC1=CC=CC2=CC=CC=C12)(C3=CC=CC=C3)N(C)C with respect to blood-brain barrier permeability.,1,bbbp
598,"For the molecule NC(CO)C(=O)NNCc1ccc(O)c(O)c1O, return if it has BBB permeability or not.",0,bbbp
599,What is the BBBP classification for the compound OC(=O)CCCCCCCC(O)=O?,0,bbbp
600,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C(C1=CN=CC=C1)(=O)N,1,bbbp
601,"Given the SMILES C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C, determine if it penetrates the BBB.",1,bbbp
602,"Given the SMILES C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1, determine if it penetrates the BBB.",1,bbbp
603,"For the molecule C(NCC(N)=O)CCCC, return if it has BBB permeability or not.",1,bbbp
604,Will the molecule C(=C)OC=C be brain-penetrant?,1,bbbp
605,Will the molecule [Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3 be brain-penetrant?,1,bbbp
606,"Given the SMILES C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3, determine if it penetrates the BBB.",1,bbbp
607,"For the molecule CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O, return if it has BBB permeability or not.",0,bbbp
608,"For the molecule COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1, return if it has BBB permeability or not.",1,bbbp
609,What is the BBBP classification for the compound C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O?,1,bbbp
610,Will the molecule CCNCC(O)c1cccc(O)c1 be brain-penetrant?,0,bbbp
611,"From the SMILES [C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C, predict the binary BBBP property.",1,bbbp
612,Classify the molecule CCOC(=O)c1cncn1C(C)c2ccccc2 with respect to blood-brain barrier permeability.,1,bbbp
613,Will the molecule C1=NC(=NC(=C1CN(C(=C(SSC(=C(\C)N(C=O)CC2=C(N)N=C(C)N=C2)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)\C)C=O)N)C be brain-penetrant?,1,bbbp
614,"From the SMILES CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C, predict the binary BBBP property.",0,bbbp
615,Classify the molecule [C@]135[C@H]([C@H](N(CC1)CC2CCC2)CC4=C3C=C(O)C=C4)[C@H](CC(C5)=C)C with respect to blood-brain barrier permeability.,1,bbbp
616,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: FC(Br)C(F)(F)F,1,bbbp
617,Does the compound [C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)C=C1)C(F)C2)C)C(O)C3)CC4)C)C(=O)CO cross the blood-brain barrier?,1,bbbp
618,"Given the SMILES C(SC1=NSN=C1C2=CCCN(C2)C)CCCCC, determine if it penetrates the BBB.",1,bbbp
619,Evaluate whether CCCCCC crosses the blood-brain barrier.,1,bbbp
620,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24,1,bbbp
621,"Given the SMILES C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3, determine if it penetrates the BBB.",1,bbbp
622,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl,1,bbbp
623,Does the compound C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl cross the blood-brain barrier?,1,bbbp
624,What is the BBBP classification for the compound [Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1?,1,bbbp
625,What is the BBBP classification for the compound Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12?,1,bbbp
626,What is the BBBP classification for the compound C3=C(C1=NC(=N[N]1C)C2=CC=CN=C2)C(=CC=C3)CO?,1,bbbp
627,Does the compound [C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)C cross the blood-brain barrier?,1,bbbp
628,Can you assess if CCOc1ccc(NC(C)=O)cc1 penetrates the blood-brain barrier?,0,bbbp
629,"From the SMILES [C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O, predict the binary BBBP property.",1,bbbp
630,Will the molecule C3=C(CCN1CCC(CC1)(C2=CC=CC=C2)C(OCC)=O)C=CC(=C3)N be brain-penetrant?,1,bbbp
631,"For the molecule CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2, return if it has BBB permeability or not.",1,bbbp
632,Classify the molecule [Cl].CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 with respect to blood-brain barrier permeability.,0,bbbp
633,What is the BBBP classification for the compound C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl?,1,bbbp
634,"For the molecule C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O, return if it has BBB permeability or not.",1,bbbp
635,Can you assess if C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C penetrates the blood-brain barrier?,1,bbbp
636,"From the SMILES O=C2\C(=C1\OC=NN1)C=CC=C2, predict the binary BBBP property.",1,bbbp
637,Evaluate whether C1=C(C(=C(C=C1C(\C=C\N2CC=CC2)=O)OC)OC)OC crosses the blood-brain barrier.,1,bbbp
638,Does the compound C1=CC=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)CNC(C)=O cross the blood-brain barrier?,1,bbbp
639,Will the molecule C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O be brain-penetrant?,1,bbbp
640,Does the compound [C@]23([C@@H]1[C@@H](C(=CO[C@H]1OC(=O)CC(C)C)COC(=O)CC(C)C)C[C@@H]2OC(=O)C)OC3 cross the blood-brain barrier?,1,bbbp
641,Will the molecule CC4CN(CCCn2c1ccccc1c3ccccc23)CC(C)N4 be brain-penetrant?,1,bbbp
642,What is the BBBP classification for the compound CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C?,0,bbbp
643,"For the molecule Clc1cc2c(Oc3ccccc3C3CNCC32)cc1, return if it has BBB permeability or not.",1,bbbp
644,What is the BBBP classification for the compound C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)C(OCC)=O)C3=CC=CC=C3F?,1,bbbp
645,Will the molecule ClC(C(F)(F)Cl)(F)F be brain-penetrant?,1,bbbp
646,"From the SMILES CN1CCN2C(C1)c3ccccc3Cc4ccccc24, predict the binary BBBP property.",1,bbbp
647,Will the molecule CC(N)COc1c(C)cccc1C be brain-penetrant?,1,bbbp
648,"Given the SMILES [C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](C4)C)C(=O)C)C, determine if it penetrates the BBB.",1,bbbp
649,Classify the molecule C4=C(C(C1=CC=C(C=C1)F)CCCN3CCN(CCNC2=CC=CC=C2)CC3)C=CC(=C4)F with respect to blood-brain barrier permeability.,1,bbbp
650,"For the molecule c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl, return if it has BBB permeability or not.",0,bbbp
651,Can you assess if [C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O penetrates the blood-brain barrier?,1,bbbp
652,Will the molecule CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 be brain-penetrant?,1,bbbp
653,Can you assess if COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO penetrates the blood-brain barrier?,0,bbbp
654,Evaluate whether C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC crosses the blood-brain barrier.,1,bbbp
655,Evaluate whether C1=CC(=CC=C1C(C2=CC=CC=C2)SCCN(C)C)SCCCC crosses the blood-brain barrier.,1,bbbp
656,Can you assess if CCC(C)(CC)OC(N)=O penetrates the blood-brain barrier?,1,bbbp
657,Classify the molecule C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O with respect to blood-brain barrier permeability.,1,bbbp
658,Will the molecule CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C\SC3=NNC(=O)C(=O)N3CC=O)/c4csc(N)n4 be brain-penetrant?,0,bbbp
659,Classify the molecule CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 with respect to blood-brain barrier permeability.,1,bbbp
660,"From the SMILES c1c(nccc1)CCNC, predict the binary BBBP property.",1,bbbp
661,"For the molecule OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F, return if it has BBB permeability or not.",1,bbbp
662,Does the compound OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3 cross the blood-brain barrier?,1,bbbp
663,"Given the SMILES C1=C(C)ON=C1C(NNCC2=CC=CC=C2)=O, determine if it penetrates the BBB.",1,bbbp
664,Can you assess if ClC(Cl)Cl penetrates the blood-brain barrier?,1,bbbp
665,Can you assess if [H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-] penetrates the blood-brain barrier?,1,bbbp
666,Does the compound C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O cross the blood-brain barrier?,1,bbbp
667,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl,0,bbbp
668,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: [C@H]23C1=C(C=C(C(CCCCCC)(C)C)C=C1O)OC([C@@H]2CCC(C3)=O)(C)C,1,bbbp
669,What is the BBBP classification for the compound C1CCN(CC1)C2(CCCCC2)c3ccccc3?,1,bbbp
670,"For the molecule CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(N)=O)C1, return if it has BBB permeability or not.",0,bbbp
671,Classify the molecule OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3 with respect to blood-brain barrier permeability.,0,bbbp
672,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,0,bbbp
673,What is the BBBP classification for the compound C1=C(SC=C1)C2(C(CCCC2)=O)NCC?,1,bbbp
674,What is the BBBP classification for the compound c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O?,1,bbbp
675,What is the BBBP classification for the compound c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O?,1,bbbp
676,"From the SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(O)=O, predict the binary BBBP property.",0,bbbp
677,Does the compound CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O cross the blood-brain barrier?,0,bbbp
678,"From the SMILES [C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C, predict the binary BBBP property.",1,bbbp
679,"From the SMILES CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34, predict the binary BBBP property.",1,bbbp
680,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CC(C)CC(OC(=O)c1occc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,0,bbbp
681,Does the compound [C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4O[C@H](O5)C6CCCCC6)C)C(COC(C(C)C)=O)=O cross the blood-brain barrier?,1,bbbp
682,Can you assess if OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3 penetrates the blood-brain barrier?,0,bbbp
683,"Given the SMILES C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N, determine if it penetrates the BBB.",1,bbbp
684,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C1=C(C(=CC=C1OCC2=NCCN2)Cl)Cl,1,bbbp
685,Can you assess if [C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)C)C penetrates the blood-brain barrier?,1,bbbp
686,Will the molecule C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl be brain-penetrant?,1,bbbp
687,"From the SMILES C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O, predict the binary BBBP property.",1,bbbp
688,Classify the molecule CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 with respect to blood-brain barrier permeability.,0,bbbp
689,Does the compound NCCc1cn2c(n1)cccc2 cross the blood-brain barrier?,0,bbbp
690,"For the molecule CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO, return if it has BBB permeability or not.",0,bbbp
691,Evaluate whether c1cn(CCCCC)c(C)c(O)c1=O crosses the blood-brain barrier.,1,bbbp
692,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C2=C(C1(C(OCC)=O)CCN(C)CC1)C=CC=C2O,1,bbbp
693,"Given the SMILES C1=C3C(=CC=C1)N=C2SC(=CC2=C(N3)N4CCN(CC4)C)C, determine if it penetrates the BBB.",1,bbbp
694,"For the molecule [C@]12(C(=CC(C=C1)=O)[C@H](C[C@H]3[C@H]4[C@](C[C@@H]([C@H]23)O)([C@](C(=O)CO)(O)[C@@H](C4)C)C)F)C, return if it has BBB permeability or not.",1,bbbp
695,"Given the SMILES Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O, determine if it penetrates the BBB.",1,bbbp
696,What is the BBBP classification for the compound C1=CC(=CC2=C1C(C3=C(N(C)[S]2(=O)=O)C=CC=C3)NCCCCCCC(O)=O)Cl?,1,bbbp
697,Evaluate whether CNC(NC(C(Cl)(Cl)Cl)O)=O crosses the blood-brain barrier.,1,bbbp
698,"From the SMILES n(ccc1)c(c1)CCN(C)C, predict the binary BBBP property.",1,bbbp
699,Does the compound Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 cross the blood-brain barrier?,1,bbbp
700,"For the molecule [C@@H]3(C1=C(C=C2C(=C1OC)OCO2)CCN3C)[C@@H]5C4=C(C(=C(OC)C=C4)OC)C(O5)=O, return if it has BBB permeability or not.",1,bbbp
701,Classify the molecule CN1CCN(CC1)C3=Nc2ccccc2Sc4nccn34 with respect to blood-brain barrier permeability.,1,bbbp
702,Does the compound Nc1c2CCCCc2nc3ccccc13 cross the blood-brain barrier?,1,bbbp
703,Does the compound c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F cross the blood-brain barrier?,1,bbbp
704,Can you assess if CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O penetrates the blood-brain barrier?,0,bbbp
705,Will the molecule [C@H]2(N(C1=CC=C(C(=C1)Cl)Cl)C(CC)=O)[C@@H](CCC2)N(C)C be brain-penetrant?,1,bbbp
706,"From the SMILES CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1, predict the binary BBBP property.",0,bbbp
707,"Given the SMILES [C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(CN5CCN(C)CC5)=O)O)C, determine if it penetrates the BBB.",1,bbbp
708,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1,1,bbbp
709,"Given the SMILES Cc1ccc(CC2=CN=C(NCCCCc3ncc(Br)cc3C)NC2=O)cn1, determine if it penetrates the BBB.",0,bbbp
710,Will the molecule OC(=O)c1ccccc1O be brain-penetrant?,0,bbbp
711,Does the compound C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N cross the blood-brain barrier?,1,bbbp
712,Does the compound [C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5C4(CCC(=O)C5)C)C cross the blood-brain barrier?,1,bbbp
713,Classify the molecule OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O with respect to blood-brain barrier permeability.,1,bbbp
714,Will the molecule C1=CC(=CC=C1C2[S](CCC(N2C)=O)(=O)=O)Cl be brain-penetrant?,1,bbbp
715,"From the SMILES C1CN(CCC1)Cc1cccc(c1)OCCCO, predict the binary BBBP property.",1,bbbp
716,"Given the SMILES CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1, determine if it penetrates the BBB.",0,bbbp
717,Evaluate whether N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl crosses the blood-brain barrier.,0,bbbp
718,"For the molecule C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O, return if it has BBB permeability or not.",1,bbbp
719,Evaluate whether CN1CCC(=CC1)c2ccccc2 crosses the blood-brain barrier.,1,bbbp
720,Evaluate whether c1cccn2c1nc(c2)CCN crosses the blood-brain barrier.,0,bbbp
721,Will the molecule Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3C(=O)Nc4ccccc34 be brain-penetrant?,1,bbbp
722,"Given the SMILES [C@]14([C@H]([C@H]3[C@](F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@@H]6[C@]4(CC5=CC=CC=C5C6)C(=O)CO)C.O, determine if it penetrates the BBB.",1,bbbp
723,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C,1,bbbp
724,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1,1,bbbp
725,Will the molecule C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O be brain-penetrant?,0,bbbp
726,Evaluate whether C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4 crosses the blood-brain barrier.,1,bbbp
727,"From the SMILES CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O, predict the binary BBBP property.",0,bbbp
728,"For the molecule C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4, return if it has BBB permeability or not.",0,bbbp
729,What is the BBBP classification for the compound OC(=O)C1=CC(=O)c2ccccc2N1?,1,bbbp
730,"From the SMILES CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O, predict the binary BBBP property.",0,bbbp
731,What is the BBBP classification for the compound C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O?,1,bbbp
732,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,1,bbbp
733,"For the molecule C1=CC=CC=C1C(CN2CCCC2)OCCC(C)C, return if it has BBB permeability or not.",1,bbbp
734,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N,1,bbbp
735,Will the molecule [Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6.[H+] be brain-penetrant?,0,bbbp
736,"From the SMILES CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)C4=Nc23)N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O, predict the binary BBBP property.",0,bbbp
737,"For the molecule C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5, return if it has BBB permeability or not.",1,bbbp
738,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24,1,bbbp
739,Will the molecule C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl be brain-penetrant?,1,bbbp
740,Will the molecule COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O be brain-penetrant?,0,bbbp
741,What is the BBBP classification for the compound C(OC(NC(C(Cl)(Cl)Cl)O)=O)C?,1,bbbp
742,Classify the molecule C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl with respect to blood-brain barrier permeability.,1,bbbp
743,Does the compound C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C cross the blood-brain barrier?,1,bbbp
744,What is the BBBP classification for the compound c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O?,0,bbbp
745,"For the molecule NNCCc1ccccc1.O[S](O)(=O)=O, return if it has BBB permeability or not.",1,bbbp
746,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,0,bbbp
747,Classify the molecule C(C(CCC)C(N)=O)CC with respect to blood-brain barrier permeability.,1,bbbp
748,Classify the molecule CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O with respect to blood-brain barrier permeability.,1,bbbp
749,Can you assess if C1=NC(=NC(=C1CN(C(=C(\CCOC(C)=O)SC(C)=O)/C)C=O)N)C penetrates the blood-brain barrier?,1,bbbp
750,Can you assess if OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3sccc3)C(=O)N12)CSc4[nH]ncn4 penetrates the blood-brain barrier?,0,bbbp
751,Predict the blood-brain barrier penetration (BBBP) property for the molecule with SMILES: C1=CC=CC3=C1C(=NC2=C(C=CC(=C2)F)C3)N4CCN(C)CC4,1,bbbp
752,"Given the SMILES C1=CC=CC2=C1N(C3=C(CC2=O)C=CC=C3)CCCN(C)C, determine if it penetrates the BBB.",1,bbbp
753,"For the molecule C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C, return if it has BBB permeability or not.",0,bbbp
754,Evaluate whether CC1(C)SC2C(N([C@H](C(=O)NC(=O)CN)c3ccccc3)C(=N)c4ccncc4)C(=O)N2C1C(O)=O crosses the blood-brain barrier.,0,bbbp
755,"From the SMILES C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC, predict the binary BBBP property.",1,bbbp
756,Can you assess whether c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N corresponds to a clinically toxic compound?,0,clintox
757,"Given the SMILES c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl, determine whether the compound exhibits clinical trial toxicity.",0,clintox
758,"From the SMILES C[NH+](CC#C)Cc1ccccc1, predict the binary clinical trial toxicity label.",0,clintox
759,Does the structure COc1ccc(c(c1)C(CNC(=O)C[NH3+])O)OC indicate failure in clinical trials due to toxicity?,0,clintox
760,Does the structure C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO indicate failure in clinical trials due to toxicity?,1,clintox
761,"Given the SMILES C[NH+]1CCC[C@@H]1Cc2c[nH]c3c2cc(cc3)CCS(=O)(=O)c4ccccc4, determine whether the compound exhibits clinical trial toxicity.",0,clintox
762,Evaluate the clinical trial toxicity of the molecule encoded as COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O.,0,clintox
763,Evaluate the clinical trial toxicity of the molecule encoded as c1cc(c(cc1CC[NH3+])O)O.,0,clintox
764,Did the compound represented by CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N fail clinical trials due to toxicity?,0,clintox
765,Did the compound represented by C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)[NH2+]C)O)[NH2+]C)O)O fail clinical trials due to toxicity?,0,clintox
766,"Given the SMILES CC(C)/[NH+]=C(\N)/[NH+]=C(\N)/Nc1ccc(cc1)Cl, determine whether the compound exhibits clinical trial toxicity.",0,clintox
767,Evaluate the clinical trial toxicity of the molecule encoded as C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C.,0,clintox
768,Predict the clinical trial toxicity outcome for the molecule with SMILES: COCCO.,0,clintox
769,What is the clinical trial toxicity classification for the compound CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)[O-]?,0,clintox
770,Can you assess whether c1ccc(cc1)COC(=O)c2ccccc2 corresponds to a clinically toxic compound?,0,clintox
771,Evaluate the clinical trial toxicity of the molecule encoded as C(=O)([O-])P(=O)([O-])[O-].,0,clintox
772,"Given the SMILES CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3)C, determine whether the compound exhibits clinical trial toxicity.",0,clintox
773,Predict the clinical trial toxicity outcome for the molecule with SMILES: CC(C)CC(C1(CCC1)c2ccc(cc2)Cl)[NH+](C)C.,0,clintox
774,Classify the molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccsc3)C(=O)[O-])C(=O)[O-])C with respect to clinical trial toxicity.,0,clintox
775,Did the compound represented by c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl fail clinical trials due to toxicity?,0,clintox
776,"From the SMILES c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O, predict the binary clinical trial toxicity label.",0,clintox
777,What is the clinical trial toxicity classification for the compound C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O?,0,clintox
778,Classify the molecule CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)CCO with respect to clinical trial toxicity.,0,clintox
779,Classify the molecule CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-] with respect to clinical trial toxicity.,0,clintox
780,Does the structure CC(C)(C)[NH2+]CC(c1ccc(c(c1)CO)O)O indicate failure in clinical trials due to toxicity?,0,clintox
781,Does the structure c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N indicate failure in clinical trials due to toxicity?,0,clintox
782,Does the structure CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl indicate failure in clinical trials due to toxicity?,1,clintox
783,"For the molecule c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])N(CCCl)CCCl, return whether it failed clinical trials because of toxicity.",0,clintox
784,Can you assess whether C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O corresponds to a clinically toxic compound?,0,clintox
785,Classify the molecule Cl[Cu]Cl with respect to clinical trial toxicity.,0,clintox
786,Can you assess whether C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C corresponds to a clinically toxic compound?,0,clintox
787,What is the clinical trial toxicity classification for the compound c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N?,0,clintox
788,Does the structure CC(C)(Cc1ccc(cc1)Cl)[NH3+] indicate failure in clinical trials due to toxicity?,0,clintox
789,Classify the molecule CCn1cc(c(=O)c2c1cc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-] with respect to clinical trial toxicity.,0,clintox
790,Classify the molecule [N+](=O)([O-])[O-] with respect to clinical trial toxicity.,0,clintox
791,Can you assess whether Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)[NH+]4C corresponds to a clinically toxic compound?,0,clintox
792,What is the clinical trial toxicity classification for the compound CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C?,0,clintox
793,Evaluate the clinical trial toxicity of the molecule encoded as Cc1cn(c(=O)[nH]c1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O.,0,clintox
794,Does the structure CC(=O)[N-]S(=O)(=O)c1ccc(cc1)N indicate failure in clinical trials due to toxicity?,0,clintox
795,Classify the molecule c1ccc2c(c1)cccc2CC3=[NH+]CCN3 with respect to clinical trial toxicity.,0,clintox
796,"From the SMILES CC(C)[NH+](CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C, predict the binary clinical trial toxicity label.",0,clintox
797,Predict the clinical trial toxicity outcome for the molecule with SMILES: c1cc(ccc1SC(P(=O)([O-])[O-])P(=O)([O-])[O-])Cl.,0,clintox
798,"From the SMILES C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F, predict the binary clinical trial toxicity label.",0,clintox
799,What is the clinical trial toxicity classification for the compound C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O?,0,clintox
800,"Given the SMILES CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F, determine whether the compound exhibits clinical trial toxicity.",1,clintox
801,"From the SMILES CC[NH+](CC)CCOC(=O)c1ccc(cc1)N, predict the binary clinical trial toxicity label.",0,clintox
802,Predict the clinical trial toxicity outcome for the molecule with SMILES: CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3.,0,clintox
803,Does the structure c1cc2c(cc1Cl)[nH]c(=O)o2 indicate failure in clinical trials due to toxicity?,0,clintox
804,Can you assess whether C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C corresponds to a clinically toxic compound?,1,clintox
805,What is the clinical trial toxicity classification for the compound CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)[O-])C(=O)[O-])C?,0,clintox
806,Classify the molecule CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O with respect to clinical trial toxicity.,0,clintox
807,"From the SMILES Cc1ccc(c(c1)[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)O, predict the binary clinical trial toxicity label.",0,clintox
808,Does the structure CC(C)c1cccc(c1OCOP(=O)([O-])[O-])C(C)C indicate failure in clinical trials due to toxicity?,0,clintox
809,Evaluate the clinical trial toxicity of the molecule encoded as C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.,0,clintox
810,Classify the molecule CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=C5C(=NC4=O)C=CC=C5F)N)/N3 with respect to clinical trial toxicity.,1,clintox
811,Classify the molecule Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C with respect to clinical trial toxicity.,0,clintox
812,Classify the molecule c1ccc(cc1)C(=O)NCC(=O)[O-] with respect to clinical trial toxicity.,0,clintox
813,Did the compound represented by CC(C)(C)[NH2+]C[C@@H](COc1c(nsn1)N2CCOCC2)O fail clinical trials due to toxicity?,0,clintox
814,Predict the clinical trial toxicity outcome for the molecule with SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)OCC.,0,clintox
815,"From the SMILES Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-], predict the binary clinical trial toxicity label.",0,clintox
816,"For the molecule CCc1nn(c(=O)n1CCOc2ccccc2)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl, return whether it failed clinical trials because of toxicity.",0,clintox
817,Does the structure CCC(C(c1ccc(c(c1)O)O)O)[NH2+]C(C)C indicate failure in clinical trials due to toxicity?,0,clintox
818,Did the compound represented by CC(=O)c1ccc(c(c1)OC)OCCC[NH+]2CCC(CC2)c3c4ccc(cc4on3)F fail clinical trials due to toxicity?,0,clintox
819,Evaluate the clinical trial toxicity of the molecule encoded as C1C[NH+]=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCC[NH3+])[NH3+])CO)[NH3+])N.,0,clintox
820,Predict the clinical trial toxicity outcome for the molecule with SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O.,1,clintox
821,Does the structure COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-] indicate failure in clinical trials due to toxicity?,0,clintox
822,Did the compound represented by C[N+]1(CCc2cc(c(cc2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCc5cc(c(cc5[C@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)C fail clinical trials due to toxicity?,0,clintox
823,What is the clinical trial toxicity classification for the compound CCCCOc1ccc(cc1)C(=O)CC[NH+]2CCCCC2?,0,clintox
824,Can you assess whether C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC corresponds to a clinically toxic compound?,0,clintox
825,Evaluate the clinical trial toxicity of the molecule encoded as C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl.,1,clintox
826,Evaluate the clinical trial toxicity of the molecule encoded as CC(=O)Nc1nnc(s1)S(=O)(=O)N.,0,clintox
827,Evaluate the clinical trial toxicity of the molecule encoded as c1ccc(cc1)/N=N/c2ccc(nc2N)N.,0,clintox
828,"From the SMILES Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC, predict the binary clinical trial toxicity label.",0,clintox
829,Predict the clinical trial toxicity outcome for the molecule with SMILES: c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)([O-])[O-].,0,clintox
830,Predict the clinical trial toxicity outcome for the molecule with SMILES: c1ccc(cc1)C2C(=O)c3ccccc3C2=O.,0,clintox
831,Classify the molecule CC(C)[NH2+]C(C)Cc1ccc(cc1)[123I] with respect to clinical trial toxicity.,0,clintox
832,Did the compound represented by c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)[O-] fail clinical trials due to toxicity?,0,clintox
833,"Given the SMILES Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC, determine whether the compound exhibits clinical trial toxicity.",0,clintox
834,Does the structure Cc1cc(c2ccccc2c1OP(=O)([O-])[O-])OP(=O)([O-])[O-] indicate failure in clinical trials due to toxicity?,0,clintox
835,Predict the clinical trial toxicity outcome for the molecule with SMILES: c1cc(c(cc1Cl)Cl)CO/N=C(/Cn2ccnc2)\c3ccc(cc3Cl)Cl.,0,clintox
836,Evaluate the clinical trial toxicity of the molecule encoded as C#CC1(CCCCC1)OC(=O)N.,0,clintox
837,"From the SMILES CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4c5cccnc5)C)C, predict the binary clinical trial toxicity label.",0,clintox
838,Did the compound represented by C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C fail clinical trials due to toxicity?,0,clintox
839,Predict the clinical trial toxicity outcome for the molecule with SMILES: CCOCCn1c2ccccc2nc1N3CCC[NH+](CC3)C.,0,clintox
840,Evaluate the clinical trial toxicity of the molecule encoded as C[NH2+]/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)C[NH+](C)C.,0,clintox
841,"Given the SMILES CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)[O-])Cc2ccccc2)C, determine whether the compound exhibits clinical trial toxicity.",0,clintox
842,Can you assess whether C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C corresponds to a clinically toxic compound?,0,clintox
843,Predict the clinical trial toxicity outcome for the molecule with SMILES: CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F.,0,clintox
844,Evaluate the clinical trial toxicity of the molecule encoded as CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1ccc(o1)C[NH+](C)C.,0,clintox
845,Does the structure CC(C)(C)[NH2+]C[C@@H](COc1ccccc1C2CCCC2)O indicate failure in clinical trials due to toxicity?,0,clintox
846,"Given the SMILES CC(C)(c1ccccc1CC[C@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)[O-])O, determine whether the compound exhibits clinical trial toxicity.",0,clintox
847,Evaluate the clinical trial toxicity of the molecule encoded as C[NH+](C)CCCN1c2ccccc2Sc3c1cc(cc3)C(F)(F)F.,0,clintox
848,"For the molecule C(C(F)(F)F)(Cl)Br, return whether it failed clinical trials because of toxicity.",0,clintox
849,"Given the SMILES CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH+](CC4)CCO, determine whether the compound exhibits clinical trial toxicity.",0,clintox
850,Does the structure [C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O indicate failure in clinical trials due to toxicity?,0,clintox
851,What is the clinical trial toxicity classification for the compound CCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C?,0,clintox
852,Predict the clinical trial toxicity outcome for the molecule with SMILES: CC(CN1c2ccccc2CCc3c1cccc3)C[NH+](C)C.,0,clintox
853,Evaluate the clinical trial toxicity of the molecule encoded as Cc1c(nc[nH]1)CSCCN/C(=N/C#N)/NC.,0,clintox
854,"From the SMILES C1CCCN(CCC1)CC[NH+]=C(N)N, predict the binary clinical trial toxicity label.",0,clintox
855,What is the clinical trial toxicity classification for the compound CN(c1c(c(c(c(c1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)c2c(c(c(c(c2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I?,0,clintox
856,Can you assess whether CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O corresponds to a clinically toxic compound?,1,clintox
857,Classify the molecule Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3cc(ccc3n2)OC with respect to clinical trial toxicity.,0,clintox
858,"From the SMILES c1ccnc(c1)[C@H](c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-], predict the binary clinical trial toxicity label.",0,clintox
859,What is the clinical trial toxicity classification for the compound CCCCCCCC/C=C\CCCCCCCC(=O)[O-]?,0,clintox
860,"For the molecule Cc1cc(nc(n1)O[C@H](C(=O)[O-])C(c2ccccc2)(c3ccccc3)OC)C, return whether it failed clinical trials because of toxicity.",0,clintox
861,"From the SMILES C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-], predict the binary clinical trial toxicity label.",0,clintox
862,"For the molecule CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)c2ccccc2[N+](=O)[O-])C(=O)OC, return whether it failed clinical trials because of toxicity.",0,clintox
863,Did the compound represented by Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4 fail clinical trials due to toxicity?,0,clintox
864,Predict the clinical trial toxicity outcome for the molecule with SMILES: CN(C)C(=[NH2+])NC(=[NH2+])N.,0,clintox
865,Can you assess whether OCl(=O)(=O)=O corresponds to a clinically toxic compound?,0,clintox
866,Predict the clinical trial toxicity outcome for the molecule with SMILES: CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.,1,clintox
867,"For the molecule C(=O)(N)N, return whether it failed clinical trials because of toxicity.",0,clintox
868,"For the molecule CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[NH+]5CCOCC5)C)C)[N+]6(CCCC6)CC=C, return whether it failed clinical trials because of toxicity.",0,clintox
869,Classify the molecule CC[C@@H](CO)NC(=O)[C@H]1C[NH+]([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C with respect to clinical trial toxicity.,0,clintox
870,Does the structure c1c2=N/C(=C/3\C=CON3)/N=c2c4c(n1)CCOC4 indicate failure in clinical trials due to toxicity?,0,clintox
871,Classify the molecule C(CNCC[NH2+]CCN)[NH3+] with respect to clinical trial toxicity.,0,clintox
872,Classify the molecule c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCC(=O)[O-] with respect to clinical trial toxicity.,0,clintox
873,"Given the SMILES S=[Se]=S, determine whether the compound exhibits clinical trial toxicity.",0,clintox
874,Evaluate the clinical trial toxicity of the molecule encoded as C[NH+](C)CCOC(=O)C(c1ccccc1)C2(CCCC2)O.,0,clintox
875,Did the compound represented by CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C fail clinical trials due to toxicity?,0,clintox
876,Predict the clinical trial toxicity outcome for the molecule with SMILES: c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-].,0,clintox
877,Predict the clinical trial toxicity outcome for the molecule with SMILES: C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)([O-])[O-].,0,clintox
878,"From the SMILES COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl, predict the binary clinical trial toxicity label.",1,clintox
879,Can you assess whether Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-] corresponds to a clinically toxic compound?,0,clintox
880,What is the clinical trial toxicity classification for the compound c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N?,0,clintox
881,Classify the molecule CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C with respect to clinical trial toxicity.,0,clintox
882,"Given the SMILES C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)c5ccccc5)C)O)F)C, determine whether the compound exhibits clinical trial toxicity.",0,clintox
883,Did the compound represented by CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C fail clinical trials due to toxicity?,0,clintox
884,Did the compound represented by CN1c2c([nH]c(nc2=O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] fail clinical trials due to toxicity?,0,clintox
885,What is the clinical trial toxicity classification for the compound COc1c2c(ccc(=O)o2)cc3c1occ3?,0,clintox
886,Classify the molecule C(CC(=O)[O-])CO with respect to clinical trial toxicity.,0,clintox
887,"From the SMILES CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCC[NH+](CCCC)CCCC, predict the binary clinical trial toxicity label.",0,clintox
888,Does the structure C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\OC(C)(C)C(=O)[O-])/c2csc(n2)N indicate failure in clinical trials due to toxicity?,0,clintox
889,Evaluate the clinical trial toxicity of the molecule encoded as c1ccc2c(c1)cnnc2NN.,0,clintox
890,"Given the SMILES CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)[O-], determine whether the compound exhibits clinical trial toxicity.",0,clintox
891,Classify the molecule CCO with respect to clinical trial toxicity.,0,clintox
892,Does the structure C[NH2+]CCCN1c2ccccc2CCc3c1cccc3 indicate failure in clinical trials due to toxicity?,0,clintox
893,"Given the SMILES CNC1=[NH+]c2ccc(cc2C(=[N+](C1)[O-])c3ccccc3)Cl, determine whether the compound exhibits clinical trial toxicity.",0,clintox
894,Can you assess whether CCc1cc(ccn1)C(=S)N corresponds to a clinically toxic compound?,0,clintox
895,Predict the clinical trial toxicity outcome for the molecule with SMILES: C(CCC(=O)[O-])CC[NH3+].,0,clintox
896,Can you assess whether CC(C)C[C@@H](CC(=O)[O-])C[NH3+] corresponds to a clinically toxic compound?,0,clintox
897,Can you assess whether C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O corresponds to a clinically toxic compound?,0,clintox
898,Evaluate the clinical trial toxicity of the molecule encoded as CC(C)Cc1ccc(cc1)C(C)C(=O)[O-].,0,clintox
899,Predict the clinical trial toxicity outcome for the molecule with SMILES: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N.,1,clintox
900,"From the SMILES C(OC(C(F)(F)F)C(F)(F)F)F, predict the binary clinical trial toxicity label.",0,clintox
901,Classify the molecule c1cc(c(cc1F)F)n2cc(c(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)[C@H]5[NH3+])C(=O)[O-] with respect to clinical trial toxicity.,0,clintox
902,Classify the molecule CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C with respect to clinical trial toxicity.,1,clintox
903,Evaluate the clinical trial toxicity of the molecule encoded as C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C.,0,clintox
904,Is the compound Cc1c(C#N)c(N)nc(S)c1C#N active against HIV?,0,hiv
905,Is the compound CC(CC1(O)C(=O)Nc2ccccc21)=NO active against HIV?,0,hiv
906,"For the molecule O=C(O)c1ccccc1CC1Cc2ccccc2C1, return whether it is an HIV inhibitor or not.",0,hiv
907,What is the HIV property classification for the compound COc1cc(CC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC?,0,hiv
908,Evaluate the HIV activity of the molecule encoded as CN1CC(c2ccccc2)N(CCCCN2CC(c3ccccc3)N(C)CC2c2ccccc2)CC1c1ccccc1.,0,hiv
909,Evaluate the HIV activity of the molecule encoded as CCCCc1c2c(nc3c1CCc1cc(C=O)c(N)nc1-3)C(=Cc1ccccc1)CCC2.Cl.,0,hiv
910,Evaluate the HIV activity of the molecule encoded as C=C(C=NN(C)C)CC1c2c(O)ccc3cccc(c23)N1S(=O)(=O)c1ccc(C)cc1.,0,hiv
911,Is the compound COc1ccc(CCN2COc3ccc4ccc(=O)oc4c3C2)cc1OC active against HIV?,0,hiv
912,Predict the HIV inhibitor property for the molecule with SMILES: CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)CCO3,0,hiv
913,Evaluate the HIV activity of the molecule encoded as CCOC(=O)c1cc(C2CCN(c3ccccc3)C2=O)c(C(=O)C=C(C)O)[nH]1.,0,hiv
914,Evaluate the HIV activity of the molecule encoded as O=c1c(Sc2c(O)c3ccccc3c3ccccc3c2=O)c(O)c2ccccc2c2ccccc12.,0,hiv
915,Classify the molecule Br.CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCCN(C)C)n3)s2)n1 with respect to its HIV inhibitory activity.,0,hiv
916,"Given the SMILES Cn1c2ccccc2n2c3nc4ccccc4nc3c(C#N)c12, determine if it has HIV inhibition properties.",0,hiv
917,Does the structure O=C(CC(=O)C(=O)CC(=O)OCc1ccccc1)OCc1ccccc1 inhibit HIV?,0,hiv
918,Evaluate the HIV activity of the molecule encoded as CCOC(=O)c1cn(-c2ccccc2)c(=S)n2c1nc1ccccc12.,0,hiv
919,"Given the SMILES CC(C)C(=O)Oc1cc2c(=O)oc3c(OC(=O)C(C)C)c(OC(=O)C(C)C)cc4c(=O)oc(c1OC(=O)C(C)C)c2c34, determine if it has HIV inhibition properties.",0,hiv
920,What is the HIV property classification for the compound CN1CN(c2ccccc2)C2(CCNCC2)C1=O?,0,hiv
921,Evaluate the HIV activity of the molecule encoded as CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(O)C21CO1.,0,hiv
922,Can you assess whether CCCCCCCCOCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC corresponds to an HIV inhibitor?,0,hiv
923,Evaluate the HIV activity of the molecule encoded as OCCN1OCCCC1c1ccccc1.,0,hiv
924,"Given the SMILES CCOc1ccccc1N=NC1C(=O)N(C(=O)CC(=O)Nc2ccccc2Cl)N=C1C, determine if it has HIV inhibition properties.",0,hiv
925,Evaluate the HIV activity of the molecule encoded as Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1ccccc1.,0,hiv
926,Classify the molecule O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12 with respect to its HIV inhibitory activity.,0,hiv
927,Is the compound O=C1NC(N2CCOCC2)=NC1=Cc1ccc(O)cc1 active against HIV?,0,hiv
928,What is the HIV property classification for the compound COc1ccc(C(=O)C(C(=O)C(=O)NC2C3CC4CC(C3)CC2C4)c2ccc(OC)cc2)cc1?,0,hiv
929,"For the molecule CN(C)c1ccc(C=Nc2ccc(S(N)(=O)=O)cc2)cc1, return whether it is an HIV inhibitor or not.",0,hiv
930,Can you assess whether CCN(CC)CCOc1cccc(C=C(C#N)c2ccccc2)c1 corresponds to an HIV inhibitor?,0,hiv
931,What is the HIV property classification for the compound COc1ccc2c(c1)NC(=O)C(O)(Cc1ccccc1)C2=O?,0,hiv
932,Evaluate the HIV activity of the molecule encoded as Cl.Cn1c2ccccc2c(=O)c2c([N+](=O)[O-])ccc(NCCN)c21.,0,hiv
933,Can you assess whether O=C(O)C1Cc2ccccc2OC1=O corresponds to an HIV inhibitor?,0,hiv
934,Does the structure CC(CC(=O)Nc1ccc(C)c(C)c1)=NNC(N)=S inhibit HIV?,0,hiv
935,"From the SMILES COc1cccc2c1N(COC(C)=O)C(=O)C1C=CC(C)(C)OC21, predict the binary HIV property.",0,hiv
936,"For the molecule Cc1ccnc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)n1, return whether it is an HIV inhibitor or not.",0,hiv
937,Does the structure C1COCCOCCOCCOCCOCCO1.C[Sn](C)(Cl)Cl inhibit HIV?,0,hiv
938,What is the HIV property classification for the compound CCOP(=O)(OCC)C1CCCCOC1=O?,0,hiv
939,"From the SMILES Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[N+]([O-])C2, predict the binary HIV property.",0,hiv
940,Classify the molecule Cc1ccc(S(=O)(=O)NN=C2C3C(CC2(C)C)C2(C)CCCC3(C)C2O)cc1 with respect to its HIV inhibitory activity.,0,hiv
941,Is the compound CNC(=O)OC(C)CN1c2ccccc2Sc2ccccc21 active against HIV?,0,hiv
942,What is the HIV property classification for the compound CC(C)OC(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1?,1,hiv
943,What is the HIV property classification for the compound Clc1ccc(NC2=NCCCS2)c2ccccc12?,0,hiv
944,Classify the molecule CC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F with respect to its HIV inhibitory activity.,0,hiv
945,What is the HIV property classification for the compound CSc1c(C(=O)Nc2ccc(Cl)cc2)c(N)n(N)c(=O)c1C#N?,0,hiv
946,What is the HIV property classification for the compound O=[N+]([O-])C(=C1NCCS1)C(Cl)=C(Cl)Cl?,0,hiv
947,Can you assess whether NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)Nc3ccccc3C2=O)cc1 corresponds to an HIV inhibitor?,0,hiv
948,What is the HIV property classification for the compound N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F?,0,hiv
949,Can you assess whether CC(C)OP(=O)(NC(=S)c1ccccc1)OC(C)C corresponds to an HIV inhibitor?,0,hiv
950,Can you assess whether N#CC1(C#N)C2=C(CCCC2)NC(c2ccc(Br)cc2)C1(C#N)C#N corresponds to an HIV inhibitor?,0,hiv
951,Can you assess whether Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl corresponds to an HIV inhibitor?,0,hiv
952,Is the compound Cc1cn(C2C=CC(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O active against HIV?,1,hiv
953,Classify the molecule Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)cccc34)cc2)no1 with respect to its HIV inhibitory activity.,0,hiv
954,Classify the molecule CC(=O)c1c(C)nc(SSc2nc(C)c(C(C)=O)c(-c3ccc(Cl)cc3)c2C#N)c(C#N)c1-c1ccc(Cl)cc1 with respect to its HIV inhibitory activity.,0,hiv
955,Predict the HIV inhibitor property for the molecule with SMILES: CC1C(c2ccccc2)C12C(=O)NC(=O)NC2=O,0,hiv
956,Evaluate the HIV activity of the molecule encoded as O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccc([N+](=O)[O-])cc1.,0,hiv
957,"Given the SMILES Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(N)(=O)=O)cc5)c5ccccc5nc34)cc2)no1, determine if it has HIV inhibition properties.",0,hiv
958,Can you assess whether O=C(CC(=O)C1CCOC1=O)C(=O)Nc1cccc(Cl)c1 corresponds to an HIV inhibitor?,0,hiv
959,What is the HIV property classification for the compound Cc1cc(C)c(S(=O)(O)=[OH+])c(C)c1.N[S+]1Cc2nc3ccccc3n2C1c1c(F)cccc1F?,1,hiv
960,Classify the molecule O=C(O)c1[nH]c(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F with respect to its HIV inhibitory activity.,0,hiv
961,Is the compound O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc2ccccc2c1 active against HIV?,0,hiv
962,"From the SMILES COc1cccc2c1[OH+][Cu-5]13(O)([O+]=C(N)[N-][N+]1=C2)[n+]1ccccc1-c1cccc[n+]13, predict the binary HIV property.",0,hiv
963,Evaluate the HIV activity of the molecule encoded as CC(C)(CO)C(O)C(=O)NCCS(=O)(=O)O.,0,hiv
964,Can you assess whether O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1CCO corresponds to an HIV inhibitor?,0,hiv
965,Can you assess whether CCN(CC)CC(=O)NC1c2ccccc2Oc2ccccc21 corresponds to an HIV inhibitor?,0,hiv
966,"Given the SMILES Cl.N=c1[nH]cc(C2C(CNC(=O)c3cc(Br)c[nH]3)C(CNC(=O)c3cc(Br)c[nH]3)C2c2c[nH]c(=N)[nH]2)[nH]1, determine if it has HIV inhibition properties.",1,hiv
967,Does the structure CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)N1CCN(c2ccccc2)CC1 inhibit HIV?,0,hiv
968,Does the structure CCCCCCCCCC=C(c1cc(Br)c(O)c(C(=O)O)c1)c1cc(Br)c(O)c(C(=O)O)c1.N inhibit HIV?,1,hiv
969,What is the HIV property classification for the compound c1ccc(N=c2sc3ccccc3sc2=Nc2ccccc2)cc1?,0,hiv
970,Is the compound N#CC(Cc1ccccc1)C(=O)NN active against HIV?,0,hiv
971,What is the HIV property classification for the compound O=C(NCCCCN1CCCCCC1)C1c2ccccc2-c2ccccc21?,0,hiv
972,"Given the SMILES O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3, determine if it has HIV inhibition properties.",1,hiv
973,Can you assess whether CN1CCC(O)C(CNC23CC4CC(CC(C4)C2)C3)C1.Cl corresponds to an HIV inhibitor?,1,hiv
974,"Given the SMILES O=C(CNC1=NCCN1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CNC4=NCCN4)cc3)cc2)cc1, determine if it has HIV inhibition properties.",1,hiv
975,Classify the molecule N#CC(=Cc1ccco1)C(N)=O with respect to its HIV inhibitory activity.,0,hiv
976,"For the molecule CNc1ccc(C)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-], return whether it is an HIV inhibitor or not.",1,hiv
977,Predict the HIV inhibitor property for the molecule with SMILES: CC(=O)c1ccc([Se][Se]c2ccc(C(C)=O)cc2)cc1,0,hiv
978,"From the SMILES COc1cc2nncc(S)c2cc1OC, predict the binary HIV property.",1,hiv
979,"From the SMILES COc1ccc(OC)c(N=Nc2c(O)nc3ccccc3c2O)c1, predict the binary HIV property.",1,hiv
980,Can you assess whether CN1c2ccccc2N=Cc2c1oc1ccc3ccccc3c1c2=O corresponds to an HIV inhibitor?,1,hiv
981,"Given the SMILES CC12C=CC(C)(C3C(=O)C4C(C(=O)C31)C1(C)C=CC4(C)S1=O)S2=O, determine if it has HIV inhibition properties.",1,hiv
982,Can you assess whether OC1C2CCN(CC2)C1CNC12CC3CC(CC(C3)C1)C2 corresponds to an HIV inhibitor?,1,hiv
983,"Given the SMILES N=c1[nH]c2c(ncn2C2CCC(CO)O2)c(=O)n1C(=O)c1ccccc1, determine if it has HIV inhibition properties.",1,hiv
984,Does the structure CSCCOC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1 inhibit HIV?,0,hiv
985,"Given the SMILES O=[N+]([O-])c1ccccc1Sc1ccccc1, determine if it has HIV inhibition properties.",1,hiv
986,Evaluate the HIV activity of the molecule encoded as OC1CN2CCC(O)C2C(O)C1O.,1,hiv
987,Predict the HIV inhibitor property for the molecule with SMILES: Cl.NCc1ccc(-c2ccc(CN)s2)s1,1,hiv
988,"For the molecule CCCCCCCCCCOCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-], return whether it is an HIV inhibitor or not.",1,hiv
989,Does the structure Cc1cc(N=Nc2c(N)c(C)cc(N=Nc3ccc(C(N)=O)cc3)c2N)ccc1N=Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1 inhibit HIV?,1,hiv
990,Predict the HIV inhibitor property for the molecule with SMILES: COc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1,1,hiv
991,"For the molecule COc1cc2c(c3oc(=O)cc(C)c13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2, return whether it is an HIV inhibitor or not.",1,hiv
992,What is the HIV property classification for the compound CCC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1?,1,hiv
993,"From the SMILES CC(C)OC1NC(=O)Oc2ccccc21, predict the binary HIV property.",0,hiv
994,What is the HIV property classification for the compound COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]?,1,hiv
995,Evaluate the HIV activity of the molecule encoded as O=C1Nc2cnc(Cl)nc2Nc2ccc(Cl)cc21.,1,hiv
996,"From the SMILES CNc1ncnc2c1ncn2C1OC(CO)CC1F, predict the binary HIV property.",1,hiv
997,"For the molecule COc1ccc2c(c1)OCC1c3cc(O)c(OCc4ccccc4)cc3OC21, return whether it is an HIV inhibitor or not.",1,hiv
998,Is the compound CC(C)(C)OC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NCC(N)=O active against HIV?,1,hiv
999,Predict the HIV inhibitor property for the molecule with SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O,1,hiv
1000,Evaluate the HIV activity of the molecule encoded as S=C1CNC(=S)CN1.,0,hiv
1001,"From the SMILES CC(=O)Nc1cc(N=Nc2ccc(NC(=O)c3ccc(N)cc3)cc2C)c(S(=O)(=O)O)cc1N=Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1, predict the binary HIV property.",1,hiv
1002,Predict the HIV inhibitor property for the molecule with SMILES: Cc1ccc(C)c(N2CC(=NNC(=O)CC#N)C(c3nc4ccccc4s3)C(=O)C2=O)c1,0,hiv
1003,Is the compound Br.CN(C)CCCSc1c2ccccc2nc2cc(NCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CNc3ccc4c(SCCCN(C)C)c5ccccc5nc4c3)ccc12 active against HIV?,0,hiv
1004,"Can you provide the SMILES representation of N-tert-butyl-N-[4-(2,5-dimethylhex-3-en-3-yl)phenyl]hydroxylamine?",CC(C)C=C(C1=CC=C(C=C1)N(C(C)(C)C)O)C(C)C,iupac2smiles
1005,"I have the IUPAC name 2,3-dimethoxy-N-[1-(oxolan-3-yl)ethyl]propan-1-amine. What's the equivalent SMILES string?",CC(C1CCOC1)NCC(COC)OC,iupac2smiles
1006,"Can you provide the SMILES representation of 2-(4-fluorophenyl)benzo[f][1,3]benzothiazole?",C1=CC=C2C=C3C(=CC2=C1)N=C(S3)C4=CC=C(C=C4)F,iupac2smiles
1007,Convert the following SMILES string into its IUPAC name: CC1=C(C(=NC2=NC(=NN12)SC)C)CC(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=C4,"2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2-phenylethylamino)phenyl]acetamide",smiles2iupac
1008,"Find the SMILES encoding for the molecule with IUPAC name: 3-amino-6-[3-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-N-pyrrolidin-3-ylpyrazine-2-carboxamide",C1CC2=CC=CC=C2C1NC(=O)C3=CC=CC(=C3)C4=CN=C(C(=N4)C(=O)NC5CCNC5)N,iupac2smiles
1009,"What is the SMILES string for the compound named 1-[3-[2-ethyl-3-(7-pyridin-3-yl-3a,7a-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-3a,4-dihydro-1H-indol-5-yl]cyclohept-3-en-1-yl]-N,N-dimethylmethanamine?",CCC1=C(C2CC(=CC=C2N1)C3=CCCCC(C3)CN(C)C)C4=NC5C(N4)C=NC=C5C6=CN=CC=C6,iupac2smiles
1010,"From the SMILES CCN(CC(=O)OCC)S(=O)(=O)CCOCC, generate the corresponding IUPAC name.",ethyl 2-[2-ethoxyethylsulfonyl(ethyl)amino]acetate,smiles2iupac
1011,"Given the IUPAC name (2R)-3,3,3-trifluoro-2-phenylpropanenitrile, return its SMILES notation.",C1=CC=C(C=C1)C(C#N)C(F)(F)F,iupac2smiles
1012,"From the SMILES C1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2)O)Cl)C#N, generate the corresponding IUPAC name.",N-(3-chloro-4-hydroxyphenyl)-3-cyanobenzamide,smiles2iupac
1013,Can you provide the SMILES representation of methyl 2-[2-amino-6-[2-[cyclohexyl(1-hydroxyethyl)amino]-2-oxoethoxy]-4H-quinazolin-3-yl]acetate?,CC(N(C1CCCCC1)C(=O)COC2=CC3=C(C=C2)N=C(N(C3)CC(=O)OC)N)O,iupac2smiles
1014,Translate this SMILES notation into an IUPAC chemical name: CC1=C(C=NN1C2=NC3=C(C(=O)N2)SC=C3)C(=O)N4CCC5CCCCC5C4,"2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one",smiles2iupac
1015,I have the IUPAC name N-(1-imidazol-1-ylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide. What's the equivalent SMILES string?,CC(CN1C=CN=C1)NC(=O)C2CC(=O)NC2,iupac2smiles
1016,"Translate this chemical IUPAC name into SMILES format: N-[3-[5-[[5-[(3-chlorophenyl)-methylsulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]propyl]-N,3,5-trimethylpyrazole-1-carboxamide",CC1=CC(=NN1C(=O)N(C)CCCC2=C(C(=C(N2)C=C3C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O)C)C(=O)N6CCN(CC6)C)C,iupac2smiles
1017,"Translate this chemical IUPAC name into SMILES format: [3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone",C1CCN(C1)CC2=CC(=CC=C2)C(=O)N3CCCC(C3)C4=NC(=NO4)C5=CC(=CC=C5)F,iupac2smiles
1018,"I have the IUPAC name 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-(3-oxo-2,4-dihydropyrrol-5-yl)benzamide. What's the equivalent SMILES string?",CCC(C(=O)NC1=CC=CC(=C1)C(=O)NC2=NCC(=O)C2)OC3=C(C=C(C=C3)C)C,iupac2smiles
1019,Translate this chemical IUPAC name into SMILES format: N-(2-amino-2-oxoethyl)-N-ethyl-2-methylpiperidine-3-carboxamide,CCN(CC(=O)N)C(=O)C1CCCNC1C,iupac2smiles
1020,Translate this SMILES notation into an IUPAC chemical name: CC1C(C(OC12C3=C(C=CC(=C3)NC(=O)C4CCCNC4)N(C2=O)C5=CC=CC=C5)CCN6C=C(N=N6)CCO)[Si](C)(C)C7=CC=C(C=C7)OC,"N-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide",smiles2iupac
1021,"I have the IUPAC name (1S)-1-(2,5-dimethoxyphenyl)-2-(pteridin-4-ylamino)ethanol. What's the equivalent SMILES string?",COC1=CC(=C(C=C1)OC)C(CNC2=NC=NC3=NC=CN=C32)O,iupac2smiles
1022,"Find the SMILES encoding for the molecule with IUPAC name: 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2-methylpiperidin-4-amine",CC1CC(CCN1CC2=CSC(=N2)C3=CC=CC=C3Cl)N,iupac2smiles
1023,"Given the SMILES CN(CC1=CC(=CS1)C#CCO)C(=O)CCC2CCCO2, return its official IUPAC name.",N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-3-(oxolan-2-yl)propanamide,smiles2iupac
1024,What is the IUPAC name for the molecule with SMILES: CCCCC(CNC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)OC(C)(C)C?,3-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]propanoic acid,smiles2iupac
1025,"Given the IUPAC name N-(1-cyanocyclopropyl)-2-[5-[[6-[3-(difluoromethoxy)phenyl]-7-fluoro-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetamide, return its SMILES notation.",C1CC1(C#N)NC(=O)CC2=NN=C(O2)CC3=NC4=C(S3)C(=C(C=C4)C5=CC(=CC=C5)OC(F)F)F,iupac2smiles
1026,"I have the IUPAC name methyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetyl]amino]-2-phenylacetyl]amino]propanoate. What's the equivalent SMILES string?",CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(=O)NC(C2=CC(=C(C(=C2)O)OC)O)C(=O)NC(C3=CC=CC=C3)C(=O)NC(CC4=CC=C(C=C4)Cl)C(=O)OC,iupac2smiles
1027,"Find the SMILES encoding for the molecule with IUPAC name: N-[1-(4-bromo-2-fluorophenyl)-2-phenylprop-2-enyl]-6-methoxy-5-methyl-1,2,3,6-tetrahydropyridin-4-amine",CC1=C(CCNC1OC)NC(C2=C(C=C(C=C2)Br)F)C(=C)C3=CC=CC=C3,iupac2smiles
1028,"Please output the SMILES structure that matches this IUPAC name: (Z)-2-amino-2-[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]-1-[4-(dimethylamino)phenyl]ethenethiol",CN(C)C1=CC=C(CC1)C(=C(C2=CC=C(C=C2)N(C)C)S)N,iupac2smiles
1029,Can you provide the SMILES representation of [(2S)-1-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?,CCOC(=O)CN(C1=CC=C(C=C1)F)C(=O)C(C)OC(=O)C(C)NC(=O)C2=CC=CC=C2,iupac2smiles
1030,Find the systematic IUPAC name of the molecule represented by CC(C)C(C)C1(CCC2(C3CCC4C5(CC(C(C4(C3=CCC2(C1C(=O)O)C)COC5)OCC(C)(C(C)C)N)N6N=C(N=N6)NC)C)C)C.,"(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-(2-amino-2,3-dimethylbutoxy)-5,7,10,15-tetramethyl-20-[5-(methylamino)tetrazol-2-yl]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid",smiles2iupac
1031,"Find the SMILES encoding for the molecule with IUPAC name: (2-benzyl-2,3-dihydro-1H-inden-5-yl) benzoate",C1C(CC2=C1C=CC(=C2)OC(=O)C3=CC=CC=C3)CC4=CC=CC=C4,iupac2smiles
1032,"Given the IUPAC name methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-[2-propoxy-5-(trifluoromethyl)anilino]propan-2-yl]azanium, return its SMILES notation.",CCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)C(C)[NH+](C)CC(=O)NC2=CC=CC=C2SC,iupac2smiles
1033,Please output the SMILES structure that matches this IUPAC name: N-methyl-4-(methylamino)-N-[1-(4-methylphenyl)propan-2-yl]butanamide;hydrochloride,CC1=CC=C(C=C1)CC(C)N(C)C(=O)CCCNC.Cl,iupac2smiles
1034,Can you provide the SMILES representation of 5-cyano-N-(2-cyanoethyl)-2-hydroxybenzamide?,C1=CC(=C(C=C1C#N)C(=O)NCCC#N)O,iupac2smiles
1035,"Translate this chemical IUPAC name into SMILES format: ethyl (2S,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-4,5-dihydroxyoxane-2-carboxylate",CCOC(=O)C1CC(C(C(O1)C(C2COC(O2)(C)C)OCOC)O)O,iupac2smiles
1036,What is the IUPAC name for the molecule with SMILES: CC(C)CN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F?,"4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-methylpropyl)-1,2,4-triazol-3-one",smiles2iupac
1037,"Can you provide the SMILES representation of [(2R,4S)-4-methoxy-1-methylsulfonylpyrrolidin-2-yl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?",CC1CCC2=CC=CC=C2N1C(=O)C3CC(CN3S(=O)(=O)C)OC,iupac2smiles
1038,"Given the IUPAC name 3-[2-hydroxyethyl(methyl)amino]propyl (E)-3-(4-hexadecoxyphenyl)prop-2-enoate, return its SMILES notation.",CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C=CC(=O)OCCCN(C)CCO,iupac2smiles
1039,"Convert the following IUPAC name to its SMILES representation: 2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-4aH-thieno[2,3-d]pyrimidin-4-one",CCN1C(=NN=C1SCC2=NC(=O)C3C(=CSC3=N2)C4=CC=C(S4)C)N5CCOCC5,iupac2smiles
1040,"Convert the following IUPAC name to its SMILES representation: S-phenyl (2S,3S)-3-hydroxy-4-methyl-2-(trifluoromethyl)pentanethioate",CC(C)C(C(C(=O)SC1=CC=CC=C1)C(F)(F)F)O,iupac2smiles
1041,"Given the IUPAC name 2,2-dimethyl-N-[2-(2-methyloxan-4-yl)ethyl]-6-(trifluoromethyl)morpholine-4-carboxamide, return its SMILES notation.",CC1CC(CCO1)CCNC(=O)N2CC(OC(C2)(C)C)C(F)(F)F,iupac2smiles
1042,Find the SMILES encoding for the molecule with IUPAC name: N-(2-chloro-5-methylpyridin-3-yl)quinoline-5-carboxamide,CC1=CC(=C(N=C1)Cl)NC(=O)C2=C3C=CC=NC3=CC=C2,iupac2smiles
1043,"I have the IUPAC name 18-(2-chlorophenyl)-3-ethyl-15-(1-hydroxypropan-2-yl)-2,10-dioxa-15,18-diazatetracyclo[11.8.0.01,16.03,12]henicosa-4,20-diene-11,14,17-trione. What's the equivalent SMILES string?",CCC12C=CCCCCOC(=O)C1C3C(=O)N(C4C3(O2)C=CCN(C4=O)C5=CC=CC=C5Cl)C(C)CO,iupac2smiles
1044,"I have the IUPAC name 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide. What's the equivalent SMILES string?",CC1=C(C(=CC=C1)NC(=O)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl)C(=O)N4CCCC4,iupac2smiles
1045,Generate the IUPAC name corresponding to this SMILES: CC(C)C1=NC(=CC(=N1)N2CCCC2)NN,(2-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-yl)hydrazine,smiles2iupac
1046,"Can you provide the SMILES representation of [(2S,3S,4R,5S)-5-(2-amino-6-oxo-8H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate?",CC1C(C(C(C(O1)OP(=O)(O)OCC2C(C(C(O2)N3CN=C4C3=NC(=NC4=O)N)O)O)O)O)O,iupac2smiles
1047,What is the SMILES string for the compound named 1-(2-acetyl-5-ethyl-6-methyl-3-prop-2-enoxyphenyl)ethanone?,CCC1=CC(=C(C(=C1C)C(=O)C)C(=O)C)OCC=C,iupac2smiles
1048,Generate the IUPAC name corresponding to this SMILES: CC1=C(SC=C1)C=CC(=O)N2CCCC(C2)C(=O)O,(3R)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid,smiles2iupac
1049,"What is the SMILES string for the compound named [1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?",CC[NH+](CC)CCN1C(C(=C(C2=C(NC(=C2C)C(=O)OC)C)[O-])C(=O)C1=O)C3=CC=CC=C3OC,iupac2smiles
1050,"Given the IUPAC name (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide, return its SMILES notation.",COC1=CC=C(C=C1)CCNC(=O)C(=CNC2=C(C=C(C=C2)[N+](=O)[O-])OC)C#N,iupac2smiles
1051,"I have the IUPAC name 3-(furan-2-yl)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]propan-1-one. What's the equivalent SMILES string?",C1CN(CCN1CC2=CC(=CC=C2)C3=NOC(=N3)C4=CC(=CC=C4)C(F)(F)F)C(=O)CCC5=CC=CO5,iupac2smiles
1052,Translate this SMILES notation into an IUPAC chemical name: C1=CC=C(C=C1)F,1-deuterio-4-fluorobenzene,smiles2iupac
1053,"Find the SMILES encoding for the molecule with IUPAC name: N-[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide",CC1=CC(=C(C=C1)C)NC(=O)C(C)SC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC,iupac2smiles
1054,"Can you provide the SMILES representation of 3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-pyrrolidin-1-ylpentan-2-ol?",CCC(C)(C(CC1=NC=NN1CC(C)C)O)N2CCCC2,iupac2smiles
1055,Convert the following IUPAC name to its SMILES representation: N-benzyl-2-methyliminoethanamine,CN=CCNCC1=CC=CC=C1,iupac2smiles
1056,Convert the following IUPAC name to its SMILES representation: tert-butyl N-[3-[4-[4-(4-methylphenyl)-4-oxobutanoyl]piperazin-1-yl]-3-oxopropyl]carbamate,CC1=CC=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C(=O)CCNC(=O)OC(C)(C)C,iupac2smiles
1057,"From the IUPAC name 4-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one, generate the corresponding SMILES string.",C1CCN2C(C1)C(=O)NC3=C2N=C(C=C3)CO,iupac2smiles
1058,Please output the SMILES structure that matches this IUPAC name: N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;hydrochloride,CN1C=C(N=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=C(C=CC(=C4)OC)CCCN(C)C.Cl,iupac2smiles
1059,"From the IUPAC name 2-N-(3-methoxypropyl)-6-N-(2-morpholin-4-ylphenyl)pyridine-2,6-dicarboxamide, generate the corresponding SMILES string.",COCCCNC(=O)C1=NC(=CC=C1)C(=O)NC2=CC=CC=C2N3CCOCC3,iupac2smiles
1060,Please output the SMILES structure that matches this IUPAC name: (3S)-icos-4-en-1-yn-3-ol,CCCCCCCCCCCCCCCC=CC(C#C)O,iupac2smiles
1061,"Given the IUPAC name N-[[3-bromo-4-(3-bromophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine, return its SMILES notation.",COCCNCC1=CC(=C(C=C1)SC2=CC(=CC=C2)Br)Br,iupac2smiles
1062,"I have the IUPAC name N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide. What's the equivalent SMILES string?",COC1=CC(=CC(=C1OC)OC)CCC(=O)NC2=CC=CC=C2SC3=NN=CS3,iupac2smiles
1063,"Given the IUPAC name methyl 5-[[(4E)-4-[(2-benzoyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate, return its SMILES notation.",COC(=O)C1=CC=C(O1)CN2C(=O)C(=CC3=C(C(=CC(=C3)Br)Br)OC(=O)C4=CC=CC=C4)NC2=O,iupac2smiles
1064,Can you provide the IUPAC nomenclature for the compound CC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC=C)[O-])C(=O)C(=O)N2CC4=CC=CO4?,"[(2R)-1-(furan-2-ylmethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate",smiles2iupac
1065,"Given the IUPAC name 1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-prop-2-enylguanidine, return its SMILES notation.",CCOC1=CC=CC(=C1OC(F)F)CNC(=NC)NCC=C,iupac2smiles
1066,"From the IUPAC name N'-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylphenyl)oxamide, generate the corresponding SMILES string.",CC1=C(C=CC(=C1)O)NC(=O)C(=O)NC2=C(C=CC(=C2)Cl)Cl,iupac2smiles
1067,"Given the IUPAC name (2-amino-2-hydroxy-2-methoxyethyl) N-diazocarbamoperoxoate, return its SMILES notation.",COC(COOC(=O)N=[N+]=[N-])(N)O,iupac2smiles
1068,"What is the SMILES string for the compound named (2R)-2-[1,6-bis(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?",CC1=CC2=C(C=CC(=C2)C3=CC=C(C=C3)Cl)C(=C1C(C(=O)O)OC(C)(C)C)C4=CC=C(C=C4)Cl,iupac2smiles
1069,What is the IUPAC name for the molecule with SMILES: C[NH+](CC1CCC[NH+](C1)CCC2=CC=C(C=C2)OC)CC3=CC4=C(C(=CC=C4)OC)OC3?,(8-methoxy-2H-chromen-3-yl)methyl-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-3-yl]methyl]-methylazanium,smiles2iupac
1070,Find the SMILES encoding for the molecule with IUPAC name: 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzamide,CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)N)Br,iupac2smiles
1071,Can you provide the SMILES representation of 1-carboxyethylazanide;cobalt(3+)?,CC(C(=O)O)[NH-].CC(C(=O)O)[NH-].CC(C(=O)O)[NH-].[Co+3],iupac2smiles
1072,I have the SMILES CC1=CC(=C(C=C1)C(=O)NCC2CCNCC2)Br. What's the equivalent IUPAC name?,2-bromo-4-methyl-N-(piperidin-4-ylmethyl)benzamide,smiles2iupac
1073,"From the IUPAC name N-[[4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]methyl]acetamide, generate the corresponding SMILES string.",CC(=O)NCC1=CC=C(C=C1)S(=O)(=O)N2CCC(C2)O,iupac2smiles
1074,Find the SMILES encoding for the molecule with IUPAC name: 2-[4-(3-bromophenyl)-1-methylpiperazin-2-yl]ethanol,CN1CCN(CC1CCO)C2=CC(=CC=C2)Br,iupac2smiles
1075,Please output the IUPAC chemical name that matches this SMILES: CC(=O)C1=CC2=C(C=C1)NC3=CC=CC(=C32)CC(=O)O,2-(6-acetyl-9H-carbazol-4-yl)acetic acid,smiles2iupac
1076,"What is the SMILES string for the compound named 4-(3-bromo-4-methoxyphenyl)-3,3-dimethylbutanoic acid?",CC(C)(CC1=CC(=C(C=C1)OC)Br)CC(=O)O,iupac2smiles
1077,"Given the IUPAC name (3R,5S)-1-(dibenzofuran-2-ylmethyl)-5-(2-fluoro-6-methoxyphenyl)-3-hydroxypyrrolidin-2-one, return its SMILES notation.",COC1=C(C(=CC=C1)F)C2CC(C(=O)N2CC3=CC4=C(C=C3)OC5=CC=CC=C54)O,iupac2smiles
1078,"Given the IUPAC name 3-O-ethyl 8-O-methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3,8-dicarboxylate, return its SMILES notation.",CCOC(=O)C1=CN=C2C(=CC(=CC2=C1NCC3=CC(=C(C=C3)OC)Cl)C#N)C(=O)OC,iupac2smiles
1079,"Find the SMILES encoding for the molecule with IUPAC name: 2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-phenylmethoxyacetamide",C1=CC=C(C=C1)CONC(=O)CC2C(=O)NC3=CC=CC=C3O2,iupac2smiles
1080,"Please output the SMILES structure that matches this IUPAC name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-prop-1-ynyl-4,5,6,11a-tetrahydrotetracene-2-carboxamide",CC#CC1=C2CC3(CC4(C(C(=O)C(C(=O)C4(C(=O)C3C(=O)C2=C(C=C1)O)C#N)C(=O)N)N(C)C)N)N,iupac2smiles
1081,"Given the IUPAC name 5-(3,7-dioxabicyclo[4.1.0]heptan-6-yl)-2-(N-ethoxy-C-ethylcarbonimidoyl)cyclohexane-1,3-dione, return its SMILES notation.",CCC(=NOCC)C1C(=O)CC(CC1=O)C23CCOCC2O3,iupac2smiles
1082,"I have the IUPAC name [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone. What's the equivalent SMILES string?",CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=C(C=C3)NCCOC)[N+](=O)[O-])C,iupac2smiles
1083,What is the SMILES string for the compound named N-(3-tert-butylcyclobutyl)-2-methylcyclobutan-1-amine?,CC1CCC1NC2CC(C2)C(C)(C)C,iupac2smiles
1084,"Find the SMILES encoding for the molecule with IUPAC name: 2-[(1-ethylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid",CCN1C=C(C=N1)CN2CC3(C2)CC(CCO3)OCC4=CC=NC=C4.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O,iupac2smiles
1085,"Can you provide the SMILES representation of 2-phenacylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?",C1CCC2=C(C1)C(=C(C(=N2)SCC(=O)C3=CC=CC=C3)C#N)C(F)(F)F,iupac2smiles
1086,"Can you provide the SMILES representation of N-[(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?",CC1CC(CN(C1)C(=O)C(C)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C,iupac2smiles
1087,"I have the IUPAC name [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-[5-(2,5-dimethoxyphenyl)-1,2-oxazol-3-yl]methanone. What's the equivalent SMILES string?",COC1=CC(=C(C=C1)OC)C2=CC(=NO2)C(=O)N3CCCC3CC4=CC=CC=C4Cl,iupac2smiles
1088,What is the IUPAC name for the molecule with SMILES: C1CC1C(=CC(N)O)N?,"(Z)-1,3-diamino-3-cyclopropylprop-2-en-1-ol",smiles2iupac
1089,"Given the SMILES C1=CC2OC(=C1)C(=O)O2, return its official IUPAC name.","6,8-dioxabicyclo[3.2.1]octa-1,3-dien-7-one",smiles2iupac
1090,"Translate this chemical IUPAC name into SMILES format: (2S)-2-phenyl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazin-5-amine",C#CCN1CC(OC2=CC=CC(=C21)N)C3=CC=CC=C3,iupac2smiles
1091,"From the IUPAC name 3-(3-cyano-2-methyl-6-oxopyridin-1-yl)propanoic acid, generate the corresponding SMILES string.",CC1=C(C=CC(=O)N1CCC(=O)O)C#N,iupac2smiles
1092,"Given the IUPAC name 2-[[3-(methylsulfamoyl)phenyl]sulfonylamino]-N-prop-2-ynylacetamide, return its SMILES notation.",CNS(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)NCC(=O)NCC#C,iupac2smiles
1093,Translate this chemical IUPAC name into SMILES format: [2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone,C1CC(N(C1)C(=O)C2=CN=C(C=C2)C(F)(F)F)C3=CC=CN3,iupac2smiles
1094,"Find the SMILES encoding for the molecule with IUPAC name: 4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-ylidene]cyclohexa-2,5-dien-1-one",C1=CC=C(C(=C1)C2=NC(=C3C=CC(=O)C=C3)NO2)[N+](=O)[O-],iupac2smiles
1095,"Convert the following IUPAC name to its SMILES representation: 2-[1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid",CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C=N2)C(CCC3)CC(=O)O,iupac2smiles
1096,Convert the following SMILES string into its IUPAC name: COC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)SCC3=CC(=CC=C3)NCC4=CC=C(C=C4)C#N)C#N,2-[[3-[(4-cyanophenyl)methylamino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile,smiles2iupac
1097,"From the IUPAC name N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)pyridine-3-sulfonamide, generate the corresponding SMILES string.",C1CC1N(C2CCS(=O)(=O)C2)S(=O)(=O)C3=CN=CC=C3,iupac2smiles
1098,Can you provide the SMILES representation of methyl (2S)-2-[2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]sulfanylpropanoate?,CC(C(=O)OC)SC1=CC=CC=C1C(=O)NCC(C2=CC=C(C=C2)OC)C3=CNC4=CC=CC=C43,iupac2smiles
1099,"Given the IUPAC name 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole, return its SMILES notation.",CCCCN1CNC2C1C=CC=C2,iupac2smiles
1100,What is the SMILES string for the compound named (E)-N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?,C1=CC=C(C(=C1)C=C(C#N)C(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])Cl,iupac2smiles
1101,Find the systematic IUPAC name of the molecule represented by C1=CC=C2C(=C1)C(=NS2(=O)=O)NCCC(=O)OCC(=O)NC3=CC(=CC=C3)Cl.,"[2-(3-chloroanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoate",smiles2iupac
1102,Please output the SMILES structure that matches this IUPAC name: N-[2-[2-[(propan-2-ylamino)methyl]-1-benzofuran-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine,CC(C)NCC1=CC2=C(O1)C=C(C=C2)C3=NC=CC(=N3)NC4=CC5=C(C=C4)NN=C5,iupac2smiles
1103,Convert the following SMILES string into its IUPAC name: CCCCCNC(=S)NNC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=CC=C3C,"1-[[2-(2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-pentylthiourea",smiles2iupac
1104,"From the SMILES COC(=O)N1CCCN(CC1)C(=O)C(CCSC)NC(=O)C2=CC=CC=C2Cl, generate the corresponding IUPAC name.","methyl 4-[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-1,4-diazepane-1-carboxylate",smiles2iupac
1105,Can you provide the SMILES representation of 2-fluoro-N-(6-methylcyclohex-2-en-1-yl)pyridine-4-carboxamide?,CC1CCC=CC1NC(=O)C2=CC(=NC=C2)F,iupac2smiles
1106,Please output the SMILES structure that matches this IUPAC name: N-[[3-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine,CC(C)CCSC1=CC=CC(=C1)CNC(C)C,iupac2smiles
1107,"What is the SMILES string for the compound named N-(2,5-dibromo-4-chlorophenyl)benzamide?",C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2Br)Cl)Br,iupac2smiles
1108,I have the SMILES CC(=C[Si](C)(C)C)C(=C[Si](C)(C)C#CC1=CC=CC=C1)C2=CC=CC=C2. What's the equivalent IUPAC name?,"dimethyl-[(1E,3E)-3-methyl-2-phenyl-4-trimethylsilylbuta-1,3-dienyl]-(2-phenylethynyl)silane",smiles2iupac
1109,"Please output the SMILES structure that matches this IUPAC name: pentabutyl 3-ethylnonane-1,2,4,5,8-pentacarboxylate",CCCCOC(=O)CC(C(CC)C(C(CCC(C)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC,iupac2smiles
1110,"Find the SMILES encoding for the molecule with IUPAC name: (2-pyridin-4-ylpyrrolidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone",C1CC(N(C1)C(=O)C2=CC=C(C=C2)N3C=NC=N3)C4=CC=NC=C4,iupac2smiles
1111,Can you provide the SMILES representation of 1-[2-(4-bromophenoxy)ethyl]-3-(thiophen-3-ylmethyl)urea?,C1=CC(=CC=C1OCCNC(=O)NCC2=CSC=C2)Br,iupac2smiles
1112,"Find the SMILES encoding for the molecule with IUPAC name: (E)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one",CC1=NC(=CS1)C=CC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4,iupac2smiles
1113,"Convert the following IUPAC name to its SMILES representation: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine",CC1=CSC(=N1)CNC2CC3CCC2O3,iupac2smiles
1114,Please output the SMILES structure that matches this IUPAC name: 1-[(5R)-1-azabicyclo[3.2.1]oct-3-en-3-yl]ethanone,CC(=O)C1=CC2CCN(C2)C1,iupac2smiles
1115,"Given the IUPAC name 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[cyclopropyl(furan-2-ylmethyl)amino]ethanone, return its SMILES notation.",C1CC1N(CC2=CC=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4Cl,iupac2smiles
1116,"Given the IUPAC name 5-(2-fluorophenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine, return its SMILES notation.",CN(C)C1=C2CC(CCC2=NO1)C3=CC=CC=C3F,iupac2smiles
1117,"I have the IUPAC name 9,10-bis(4-ethoxyphenyl)phenanthrene-9,10-diol. What's the equivalent SMILES string?",CCOC1=CC=C(C=C1)C2(C3=CC=CC=C3C4=CC=CC=C4C2(C5=CC=C(C=C5)OCC)O)O,iupac2smiles
1118,"Given the IUPAC name 4-quinolin-5-yloxypentanoic acid, return its SMILES notation.",CC(CCC(=O)O)OC1=CC=CC2=C1C=CC=N2,iupac2smiles
1119,"I have the IUPAC name 4-methyl-2-(methylaminomethyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-3-sulfonamide. What's the equivalent SMILES string?",CC1=CSC(=C1S(=O)(=O)NCC2C(C2(C)C)(C)C)CNC,iupac2smiles
1120,"I have the IUPAC name methyl (E)-3-[4-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate. What's the equivalent SMILES string?",CC1CCCC(C1C)NC(=O)NC(=O)COC2=C(C=C(C=C2)C=CC(=O)OC)OC,iupac2smiles
1121,"Can you provide the SMILES representation of N-(1-ethylsulfonylpiperidin-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxamide?",CCS(=O)(=O)N1CCC(CC1)NC(=O)C2=CC=CC3=C2NC4=C3CCCCC4,iupac2smiles
1122,"Please output the SMILES structure that matches this IUPAC name: 2-hydrazinyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-sulfonamide",CN(CC1=NC=NN1)S(=O)(=O)C2=CC(=NC=C2)NN,iupac2smiles
1123,Generate the canonical SMILES corresponding to the IUPAC name: 1-(4-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide,CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=C(C=C4)Cl,iupac2smiles
1124,"Can you provide the SMILES representation of N-(1-amino-2-methylpropan-2-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride?",CC1=C(C=C(C=C1)C2=NOC(=N2)CCC(=O)NC(C)(C)CN)F.Cl,iupac2smiles
1125,I have the SMILES CC1=CC=C(O1)C(=O)OCC2=CC3=CC=CC=C3O2. What's the equivalent IUPAC name?,1-benzofuran-2-ylmethyl 5-methylfuran-2-carboxylate,smiles2iupac
1126,"From the IUPAC name 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]pyridin-2-yl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol, generate the corresponding SMILES string.",CC1=CC(=C(C=C1C2=CC=CC=C2)N3C4=CC=CC(=C4N=C3C5=C(C(=CC(=C5)C(C)(C)C)C(C)(C)C)O)C6=CC(=CC(=C6)C(C)(C)C)C7=NC=CC(=C7)C8=CC=C(C=C8)C(C)C)C9=CC=C(C=C9)C(C)(C)C,iupac2smiles
1127,"What is the SMILES string for the compound named 5-prop-2-ynoxy-2-benzofuran-1,3-dione?",C#CCOC1=CC2=C(C=C1)C(=O)OC2=O,iupac2smiles
1128,"I have the IUPAC name 7-amino-3,5-diethyl-4-(trifluoromethyl)chromen-2-one. What's the equivalent SMILES string?",CCC1=C2C(=CC(=C1)N)OC(=O)C(=C2C(F)(F)F)CC,iupac2smiles
1129,Convert the following IUPAC name to its SMILES representation: (3R)-1-(3-bromo-5-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide,CC1=CC(=CC(=C1)Br)C(=O)N2CCCC(C2)(C(=O)N)O,iupac2smiles
1130,Can you provide the SMILES representation of 5-(dimethylamino)-3-methyl-1-pyridin-2-ylpyrazole-4-carbaldehyde?,CC1=NN(C(=C1C=O)N(C)C)C2=CC=CC=N2,iupac2smiles
1131,"Find the SMILES encoding for the molecule with IUPAC name: 3-iodo-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine",C1COCCC1COC2=NC(=NN3C2=CC=C3)CN4C5=NC=NC(=C5C(=N4)I)N,iupac2smiles
1132,"What is the SMILES string for the compound named (2S)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?",CC1CN(CC(O1)C)S(=O)(=O)CCNC(=O)C2CCCN2C(=O)C3=CC=CS3,iupac2smiles
1133,"Translate this chemical IUPAC name into SMILES format: 4-methyl-2-piperidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-5-carboxamide",CC1=NC(=NC=C1C(=O)NCC2=CC(=C(C(=C2)OC)OC)OC)N3CCCCC3,iupac2smiles
1134,Please output the IUPAC chemical name that matches this SMILES: CCC1CC1C(C2=NN(N=C2)C)O,(2-ethylcyclopropyl)-(2-methyltriazol-4-yl)methanol,smiles2iupac
1135,"Please output the SMILES structure that matches this IUPAC name: N-(3,3-dimethylhex-5-enyl)-3-[3-(oxolan-2-yl)pyrrolidin-1-yl]sulfonylpyridin-4-amine",CC(C)(CCNC1=C(C=NC=C1)S(=O)(=O)N2CCC(C2)C3CCCO3)CC=C,iupac2smiles
1136,Translate this chemical IUPAC name into SMILES format: N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide,CC1CCN(CC1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC=CC=C3C(F)(F)F,iupac2smiles
1137,"Find the SMILES encoding for the molecule with IUPAC name: 3-(9,9-diphenylfluoren-3-yl)-9-[(1-methyl-9H-fluoren-9-yl)methyl]carbazole;(2Z,4Z)-hepta-2,4-diene;(3Z,5Z)-hepta-1,3,5-triene",CCC=CC=CC.CC=CC=CC=C.CC1=C2C(C3=CC=CC=C3C2=CC=C1)CN4C5=C(C=C(C=C5)C6=CC7=C(C=C6)C(C8=CC=CC=C87)(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC=C14,iupac2smiles
1138,"Given the IUPAC name [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate, return its SMILES notation.",CC1=NC(=C(S1)C(=O)OCC(=O)C2=CC=C(C=C2)N3CCCC3=O)C4=CC=CC=C4,iupac2smiles
1139,"Given the IUPAC name 4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethoxybenzaldehyde, return its SMILES notation.",CC(C)(C)[Si](C)(C)OC1=CC(=C(C(=C1)OC)C=O)OC,iupac2smiles
1140,Convert the following SMILES string into its IUPAC name: C[NH+]1C(=CC(C(=C1COC)O)O)COC,"2,6-bis(methoxymethyl)-1-methyl-1,4-dihydropyridin-1-ium-3,4-diol",smiles2iupac
1141,Generate the IUPAC name corresponding to this SMILES: CC(C)(C)C1=CC=C(C=C1)NC(=O)CCCSC2=CC=C(C=C2)Cl,N-(4-tert-butylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide,smiles2iupac
1142,"Generate the canonical SMILES corresponding to the IUPAC name: 1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea",C1CCC(C1)C(C(F)(F)F)NC(=O)NCC2CCN(CC2)C3=CC=NC=C3,iupac2smiles
1143,"From the SMILES C1=C(SC(=C1)S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)CN, generate the corresponding IUPAC name.","5-(aminomethyl)-N-(2,4,5-trichlorophenyl)thiophene-2-sulfonamide",smiles2iupac
1144,What is the IUPAC name for the molecule with SMILES: CC1CC2C(C1(C)CC=O)CCCC2OCOC?,"2-[4-(methoxymethoxy)-1,2-dimethyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]acetaldehyde",smiles2iupac
1145,"Can you provide the SMILES representation of [4-[1-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-6-yl)cyclohexyl]ethenyl]piperazin-1-yl]-(1-hydroxycyclopropyl)methanone?",C=C(C1CCC(CC1)C2CCC3C(C2)SCN3)N4CCN(CC4)C(=O)C5(CC5)O,iupac2smiles
1146,"What is the SMILES string for the compound named 4-(2-phenylanilino)-2,1,3-benzoxadiazole-7-carboxylate?",C1=CC=C(C=C1)C2=CC=CC=C2NC3=CC=C(C4=NON=C34)C(=O)[O-],iupac2smiles
1147,"Given the SMILES CCNC(=NCC1=CC=CC=C1F)NCC2CC3=CC=CC=C23.I, return its official IUPAC name.","1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide",smiles2iupac
1148,"Find the SMILES encoding for the molecule with IUPAC name: 9-fluoro-1,4,4,7-tetramethyl-8-(1-methylsulfonylindol-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxaline",CC1=CC2=C(C(=C1C3=C4C=CN(C4=CC=C3)S(=O)(=O)C)F)N5C(=NN=C5C(N2)(C)C)C,iupac2smiles
1149,Translate this chemical IUPAC name into SMILES format: 4-bromo-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methoxybenzamide,CCNC(=O)CN(CC)C(=O)C1=C(C=C(C=C1)Br)OC,iupac2smiles
1150,"I have the IUPAC name (5S)-5-(2-methylpropyl)-3-[(1S)-1-phenylethyl]imidazolidine-2,4-dione. What's the equivalent SMILES string?",CC(C)CC1C(=O)N(C(=O)N1)C(C)C2=CC=CC=C2,iupac2smiles
1151,"What is the SMILES string for the compound named (1S,5S)-5-ethyl-1,3,3-trimethylcyclohexan-1-amine;hydrate;hydrochloride?",CCC1CC(CC(C1)(C)N)(C)C.O.Cl,iupac2smiles
1152,Generate the IUPAC name corresponding to this SMILES: CCCN(C)CC1CCSS1.C(=O)(C(=O)O)O,N-(dithiolan-3-ylmethyl)-N-methylpropan-1-amine;oxalic acid,smiles2iupac
1153,Can you provide the IUPAC nomenclature for the compound CC(C(=O)C1(C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)N)NC(=O)CCCC4CCCCC4?,"N-[1-(3-amino-1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-1-oxopropan-2-yl]-4-cyclohexylbutanamide",smiles2iupac
1154,"From the IUPAC name (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide, generate the corresponding SMILES string.",CC(C)(C)C1=CSC(=N1)NC(=O)C2CCCN2C3=NC=C(C=C3)C(F)(F)F,iupac2smiles
1155,"Please output the SMILES structure that matches this IUPAC name: (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-[(3R)-1,3-dihydroxybutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide",CC(C(CO)N(C(CS)C(=O)N)C(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O,iupac2smiles
1156,"Please output the SMILES structure that matches this IUPAC name: 5,7-dichloro-6-(4-chlorophenyl)sulfanyl-1,3-benzothiazol-2-amine",C1=CC(=CC=C1SC2=C(C=C3C(=C2Cl)SC(=N3)N)Cl)Cl,iupac2smiles
1157,"Can you provide the SMILES representation of [5-(azanidylidenemethyl)-2-(piperazin-1-ylmethyl)-1,3-benzothiazol-4-yl]-methylazanide;propane;yttrium?",CCC.C[N-]C1=C(C=CC2=C1N=C(S2)CN3CCNCC3)C=[N-].[Y],iupac2smiles
1158,Translate this chemical IUPAC name into SMILES format: N-benzyl-5-[[tert-butyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxamide,CC1=CC=C(C=C1)CN(CC2=CC=C(O2)C(=O)NCC3=CC=CC=C3)C(C)(C)C,iupac2smiles
1159,What is the SMILES string for the compound named N-[(4-butoxyphenyl)methylideneamino]pyridine-3-carboxamide?,CCCCOC1=CC=C(C=C1)C=NNC(=O)C2=CN=CC=C2,iupac2smiles
1160,I have the SMILES COC1=C(C(=CN=C1CCl)CC(=O)OC)C(F)F. What's the equivalent IUPAC name?,methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-5-methoxypyridin-3-yl]acetate,smiles2iupac
1161,"Please output the SMILES structure that matches this IUPAC name: N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4S)-4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide",CC(C1=CC=C(C=C1)Br)NC(=O)CN2C(=O)C(NC2=O)(C)C3=CC(=CC=C3)[N+](=O)[O-],iupac2smiles
1162,"Translate this chemical IUPAC name into SMILES format: (2S)-2-[[(2R)-5-amino-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid",CSCCC(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3NC2=O,iupac2smiles
1163,Find the systematic IUPAC name of the molecule represented by CC1(CCCCC1)C(C2=C(C=NN2CCOC)Br)NC.,1-[4-bromo-2-(2-methoxyethyl)pyrazol-3-yl]-N-methyl-1-(1-methylcyclohexyl)methanamine,smiles2iupac
1164,"Please output the SMILES structure that matches this IUPAC name: 6-chloro-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide",CC1(C(=O)NC2=C(O1)C=CC(=C2)Cl)C(=O)NCCC3=NC4=CC=CC=C4N3C,iupac2smiles
1165,Convert the following IUPAC name to its SMILES representation: 4-chloro-5-(2-hydroxybutylamino)-2-(2-methoxyethyl)pyridazin-3-one,CCC(CNC1=C(C(=O)N(N=C1)CCOC)Cl)O,iupac2smiles
1166,"From the SMILES CC1=CC=CC2=C(C3=CC=CC=C3N=C12)OCC4=CC=CC=C4, generate the corresponding IUPAC name.",4-methyl-9-phenylmethoxyacridine,smiles2iupac
1167,"Given the IUPAC name 2-(4-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazole-4-carboxamide, return its SMILES notation.",COC1=CC=C(C=C1)C2=NC(=CS2)C(=O)NC3=CC4=C(C=C3)OCC(=O)N4,iupac2smiles
1168,"From the IUPAC name N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide, generate the corresponding SMILES string.",CC1C(C(C(C(O1)NC2=C(C(=C3C(=C2)CCC(C4=CC(=O)C(=CC=C43)SC)NC(=O)C)OC)OC)O)O)O,iupac2smiles
1169,Can you provide the SMILES representation of methyl 2-(3-methyl-2-oxopyridin-1-yl)acetate?,CC1=CC=CN(C1=O)CC(=O)OC,iupac2smiles
1170,"I have the IUPAC name 1-(2,3-dichlorophenyl)-4-hydroxy-3-(3-methoxy-4-propoxyphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one. What's the equivalent SMILES string?",CCCOC1=C(C=C(C=C1)C2=C(C(=O)N(C2C3=CC=C(C=C3)C(C)C)C4=C(C(=CC=C4)Cl)Cl)O)OC,iupac2smiles
1171,I have the IUPAC name 2-[(E)-1-(6-oxooxan-2-yl)-3-phenylprop-2-enyl]sulfonylpropanoic acid. What's the equivalent SMILES string?,CC(C(=O)O)S(=O)(=O)C(C=CC1=CC=CC=C1)C2CCCC(=O)O2,iupac2smiles
1172,"Translate this chemical IUPAC name into SMILES format: 3-(cyanocarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid",CC1(C(C1C(=O)O)C(=O)NC#N)C,iupac2smiles
1173,"Translate this chemical IUPAC name into SMILES format: (2S,5R)-1,6-bis(4-ethoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione",CCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCC)C[N+]4(CCCCCC4)C,iupac2smiles
1174,"From the IUPAC name 6-(2-nitrophenyl)-2H-thieno[3,2-c]pyridin-4-one, generate the corresponding SMILES string.",C1C=C2C(=CC(=NC2=O)C3=CC=CC=C3[N+](=O)[O-])S1,iupac2smiles
1175,"Convert the following IUPAC name to its SMILES representation: 1-(5-benzhydrylidene-2-bromo-3-tert-butyl-1,3,2-oxazaborolidin-4-yl)-N-tert-butylmethanimine",B1(N(C(C(=C(C2=CC=CC=C2)C3=CC=CC=C3)O1)C=NC(C)(C)C)C(C)(C)C)Br,iupac2smiles
1176,I have the IUPAC name N-cyclopropyl-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-ium-1-yl]acetamide. What's the equivalent SMILES string?,CNC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC(=O)NC3CC3)[N+](=O)[O-],iupac2smiles
1177,"Given the IUPAC name N-(5-chloro-2-methylphenyl)-2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide, return its SMILES notation.",CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NC3=CC=CC=C3C4=NC(C(=O)N42)C(C)C,iupac2smiles
1178,"Generate the canonical SMILES corresponding to the IUPAC name: 4-(cyclohexylmethyl)-7-ethyl-N-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[1,2-b]pyridazine-3-carboxamide",CCC1=CC=C2N1N=C(C(=C2CC3CCCCC3)C(=O)NCC4=CC=C(C=C4)OC)C,iupac2smiles
1179,Please output the IUPAC chemical name that matches this SMILES: CC1=CC(=C(C=C1)OC)N2C3=C(C=C(C=N3)Cl)N=C2N,"6-chloro-3-(2-methoxy-5-methylphenyl)imidazo[4,5-b]pyridin-2-amine",smiles2iupac
1180,Translate this chemical IUPAC name into SMILES format: 3-chloro-4-[1-[(1-methoxycyclobutyl)methyl]tetrazol-5-yl]aniline,COC1(CCC1)CN2C(=NN=N2)C3=C(C=C(C=C3)N)Cl,iupac2smiles
1181,Please output the IUPAC chemical name that matches this SMILES: COC1=CC(=C(C=C1)OCC2(CCCCC2)CS)Br,[1-[(2-bromo-4-methoxyphenoxy)methyl]cyclohexyl]methanethiol,smiles2iupac
1182,Generate the IUPAC name corresponding to this SMILES: CCCN(CC(=O)OCC)S(=O)(=O)N(CC)CC,ethyl 2-[diethylsulfamoyl(propyl)amino]acetate,smiles2iupac
1183,"Please output the SMILES structure that matches this IUPAC name: 5-chloro-N-(5-pyridin-2-yl-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)thiophene-2-sulfonamide",C1CC2CC3=C(CC1C2NS(=O)(=O)C4=CC=C(S4)Cl)C=CC(=C3)C5=CC=CC=N5,iupac2smiles
1184,"What is the SMILES string for the compound named [(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxylate?",CCCN1C2=C(C(=CC(=N2)C(C)C)C(=O)OC(C)C(=O)NC3=C(C=CC=C3CC)CC)C(=O)NC1=O,iupac2smiles
1185,What is the SMILES string for the compound named 2-(4-bromopyrazol-1-yl)-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?,CC(C)(C(=O)N1CCN(CC1)CC2=CN=CC=C2)N3C=C(C=N3)Br,iupac2smiles
1186,"Translate this chemical IUPAC name into SMILES format: 1-[1-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]azetidin-3-yl]piperazine",CCN1C(=C(C(=N1)C)C(C)N2CC(C2)N3CCNCC3)C,iupac2smiles
1187,Generate the canonical SMILES corresponding to the IUPAC name: 3-[(3-chlorophenyl)sulfamoyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide,CCN1CCCC1CNC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC(=CC=C3)Cl,iupac2smiles
1188,"Find the SMILES encoding for the molecule with IUPAC name: N-[3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide",CCN(CC(C1=CC=CC=C1Cl)N2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)CC4C5=CC=CC=C5CCN4)S(=O)(=O)C,iupac2smiles
1189,I have the IUPAC name 4-(2-fluoro-6-methylsulfinylphenyl)piperidine. What's the equivalent SMILES string?,CS(=O)C1=CC=CC(=C1C2CCNCC2)F,iupac2smiles
1190,"What is the SMILES string for the compound named ethyl 2-[[5-(4-fluorophenyl)-2-propylfuran-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?",CCCC1=C(C=C(O1)C2=CC=C(C=C2)F)C(=O)NC3=C(C4=C(S3)CC(CC4)C)C(=O)OCC,iupac2smiles
1191,"From the IUPAC name chloromethane;cobalt;2-phosphanyl-N-(pyridin-2-ylmethyl)ethanamine;ruthenium(2+) monohydride, generate the corresponding SMILES string.",[CH2-]Cl.C1=CC=NC(=C1)CNCCP.[Co].[RuH+2],iupac2smiles
1192,"I have the IUPAC name (3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide. What's the equivalent SMILES string?",C1CCN(C1)C(CNC(=O)C2COCCN2CC(F)(F)F)C3=C(C=CC=C3Cl)F,iupac2smiles
1193,"What is the SMILES string for the compound named 5-[2-[6-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)pyridin-2-yl]quinolin-6-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?",C1=CC=C(C=C1)[Si]2(C3=CC=CC=C3N(C4=CC=CC=C42)C5=CC6=C(C=C5)N=C(C=C6)C7=NC(=CC=C7)N8C9=CC=CC=C9[Si](C1=CC=CC=C18)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1,iupac2smiles
1194,Generate the canonical SMILES corresponding to the IUPAC name: 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine,CC1=CC=C(C=C1)S(=O)(=O)C2=CN=C(N=C2N)N3CCN(CC3)C4=CC(=CC=C4)Cl,iupac2smiles
1195,Find the SMILES encoding for the molecule with IUPAC name: methyl 3-[[5-(azepan-1-yl)pyrazine-2-carbonyl]amino]benzoate,COC(=O)C1=CC(=CC=C1)NC(=O)C2=CN=C(C=N2)N3CCCCCC3,iupac2smiles
1196,Find the systematic IUPAC name of the molecule represented by CC(=CC1=CC=CO1)C=NNC(=O)C2=CC(=NN2)C3=C(C=CC(=C3)OC)OC.,"3-(2,5-dimethoxyphenyl)-N-[[3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide",smiles2iupac
1197,"Generate the canonical SMILES corresponding to the IUPAC name: 2,3,5,6-tetradeuterio-4-(1-deuterioethenyl)pyridine",C=CC1=CC=NC=C1,iupac2smiles
1198,"Please output the SMILES structure that matches this IUPAC name: (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclohexyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione",COC1=CC(=C(C=C1)C(=C2C(N(C(=O)C2=O)C3CCCCC3)C4=CC(=C(C=C4)O)Cl)O)OC,iupac2smiles
1199,Please output the SMILES structure that matches this IUPAC name: 4-methyl-2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]pentanoic acid,CC(C)CC(C(=O)O)NC(=O)C1CC(=O)N(C1)C2=CC=C(C=C2)N3CCCC3,iupac2smiles
1200,"What is the SMILES string for the compound named dimethyl 2-oxo-5-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate?",COC(=O)C1=C2CS(=O)CN2C(=C1C(=O)OC)C3=CC=CC=C3,iupac2smiles
1201,Please output the SMILES structure that matches this IUPAC name: (2S)-1-[(R)-cyclohexyl(hydroxy)methyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(R)-cyclohexyl(hydroxy)methyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide,C1CCC(CC1)C(N2CCCC2C(=O)NC3=CC=C(C=C3)C=CC4=CC=C(C=C4)NC(=O)C5CCCN5C(C6CCCCC6)O)O,iupac2smiles
1202,I have the IUPAC name (E)-1-ethoxycarbonyloxyethoxyimino-[(2S)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-oxidoazanium. What's the equivalent SMILES string?,CCOC(=O)OC(C)ON=[N+](N1CCCC1C(=O)NS(=O)(=O)C2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C4=CC=C(C=C4)C)[O-],iupac2smiles
1203,Generate the canonical SMILES corresponding to the IUPAC name: methyl 4-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate,CC1=CC=CC=C1CNC2=NC(=CC(=N2)C(=O)NC3=CC=C(C=C3)C(=O)OC)C,iupac2smiles
1204,"The molecule is an indole alkaloid. It has a role as an antiparkinson drug, a hormone antagonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergotaman.",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,mol_gen
1205,"The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,mol_gen
1206,"The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.",CCCCC[C@H]1O[C@H]1C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO,mol_gen
1207,"The molecule is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.",CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O,mol_gen
1208,"The molecule is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.",COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O,mol_gen
1209,"The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.",CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1,mol_gen
1210,The molecule is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.,CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,mol_gen
1211,"The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has a role as a bacterial metabolite and an antimicrobial agent. It is an alpha-L-rhamnoside, a carboxylic ester, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.",COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O,mol_gen
1212,"The molecule is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).",N[C@H]1C(=O)N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2OS(=O)(=O)O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O,mol_gen
1213,"The molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.",CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O,mol_gen
1214,"The molecule is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2.",[25Mg],mol_gen
1215,The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.,CCCCCC(=O)N[C@@H](O)C(=O)[O-],mol_gen
1216,"The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.",C[C@@H]1CC[C@H]2C(C(=O)O)=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]132,mol_gen
1217,"The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC,mol_gen
1218,"The molecule is a myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. It derives from a myo-inositol.",O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)C(O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O,mol_gen
1219,"The molecule is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.",CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,mol_gen
1220,"The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.",CNc1cc2c(cc1C)nc1c(=O)nc([O-])nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO,mol_gen
1221,"The molecule is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.",[NH3+][C@@H](CS)C(=O)NCC(=O)[O-],mol_gen
1222,"The molecule is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.",C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1,mol_gen
1223,The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1O,mol_gen
1224,The molecule is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).,Nc1cnn(C(=O)/C(O)=C/C=C/C(=O)O)c(=O)c1Cl,mol_gen
1225,The molecule is a member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has a role as a metabolite. It derives from a trimethylenediamine.,CC(=O)N(O)CCCN,mol_gen
1226,"The molecule is a member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, a P450 inhibitor and an antioxidant. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative. It derives from a nodakenetin.",CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1,mol_gen
1227,"The molecule is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.",CCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-],mol_gen
1228,The molecule is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.,[Sm+3],mol_gen
1229,"The molecule is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.",C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,mol_gen
1230,The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(=O)O,mol_gen
1231,The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.,O=C(O)CNC(=O)c1ccccc1,mol_gen
1232,"The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.",CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCOCC3)s2)o1,mol_gen
1233,"The molecule is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.",Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,mol_gen
1234,"The molecule is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.",COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,mol_gen
1235,"The molecule is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.",CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O,mol_gen
1236,The molecule is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.,N[C@@H](CCP(=O)(O)O)C(=O)O,mol_gen
1237,The molecule is the L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.,CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@@H]1O,mol_gen
1238,"The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(F)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,mol_gen
1239,"The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O,mol_gen
1240,The molecule is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.,CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,mol_gen
1241,"The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O,mol_gen
1242,The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,mol_gen
1243,"The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.",CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,mol_gen
1244,"The molecule is a methyl-branched fatty acid that is tetracosanoic acid (lignoceric acid) substituted by a methyl group at position 22. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid.",CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O,mol_gen
1245,The molecule is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.,O=C(O)C1CCCCN1,mol_gen
1246,"The molecule is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.",O.O.O.O.O=S(=O)([O-])[O-].[Be+2],mol_gen
1247,"The molecule is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.",Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,mol_gen
1248,The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+],mol_gen
1249,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,mol_gen
1250,"The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC,mol_gen
1251,The molecule is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1,mol_gen
1252,The molecule is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.,C=C1CCOC1=O,mol_gen
1253,The molecule is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O,mol_gen
1254,The molecule is a carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spheroidene.,COC(C)(C)C(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C,mol_gen
1255,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.,CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-],mol_gen
1256,"The molecule is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.",CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO,mol_gen
1257,"The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O,mol_gen
1258,"The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.",CN(C)c1ccc2[nH]c3c(C([NH3+])=O)cc(=O)c(=O)c=3oc2c1,mol_gen
1259,"The molecule is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.",COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC,mol_gen
1260,"The molecule is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).",NCCCC(O)(P(=O)(O)O)P(=O)(O)O,mol_gen
1261,"The molecule is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.",COC(=O)c1nc(C2CC2)nc(N)c1Cl,mol_gen
1262,The molecule is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.,CN[C@@H](C)C(=O)O,mol_gen
1263,The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.,COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])ccc1O,mol_gen
1264,The molecule is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,mol_gen
1265,"The molecule is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.",CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O,mol_gen
1266,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,mol_gen
1267,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.",CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,mol_gen
1268,The molecule is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,mol_gen
1269,The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,mol_gen
1270,"The molecule is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).",C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,mol_gen
1271,"The molecule is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.",Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1.[Cl-],mol_gen
1272,"The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.",C[C@H](O)/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-],mol_gen
1273,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.",CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-],mol_gen
1274,"The molecule is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.",O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]7[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]8CO)O[C@H]7C(=O)O)O[C@@H]6COS(=O)(=O)O)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O1,mol_gen
1275,The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).,CCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O,mol_gen
1276,"The molecule is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.",CC[C@@H](O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)[O-],mol_gen
1277,"The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.",CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,mol_gen
1278,The molecule is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.,CCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC,mol_gen
1279,"The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.",CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C,mol_gen
1280,"The molecule is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.",CC[C@H](C)[C@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O)cccc4C3=O)N21,mol_gen
1281,"The molecule is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.",CCOP(=O)(SC(C)CC)N1CCSC1=O,mol_gen
1282,"The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.",C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O,mol_gen
1283,"The molecule is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.",CC(O)C(C)O,mol_gen
1284,"The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.",CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@H]45,mol_gen
1285,The molecule is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.,CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1,mol_gen
1286,"The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.",CC(C)CC(=O)[O-],mol_gen
1287,The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.,C[C@@](O)(CCO)CC(=O)O,mol_gen
1288,"The molecule is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.",c1ccc(-c2noc(-c3cccs3)n2)cc1,mol_gen
1289,"The molecule is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.",COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1,mol_gen
1290,The molecule is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.,C1CC1,mol_gen
1291,"The molecule is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.",CCCCCC/C=C/C=O,mol_gen
1292,"The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-],mol_gen
1293,The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.,CCCCCCCCCCC(O)C(=O)[O-],mol_gen
1294,The molecule is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.,CSCCC/C=[N+](/[O-])O,mol_gen
1295,"The molecule is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).",C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,mol_gen
1296,The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C,mol_gen
1297,The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It derives from a palmitoleic acid.,CCCCCC/C=C\CCCCCCCC(N)=O,mol_gen
1298,The molecule is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.,CC(C)C1CC[C@H](C)CCC[C@H](C)CC1,mol_gen
1299,"The molecule is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as a plant metabolite and an anti-inflammatory agent. It is a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol.",COc1cc(C2Oc3c(OC)cc(/C=C/CO)cc3C2CO)ccc1O,mol_gen
1300,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).",CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,mol_gen
1301,The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.,CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O,mol_gen
1302,The molecule is a Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. It derives from a glutathione.,N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)C(=O)O,mol_gen
1303,"The molecule is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.",Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1,mol_gen
1304,"High Throughput Determination of Stern Volmer Quenching Constants for Common Photocatalysts and Quenchers Mechanistic information on reactions proceeding via photoredox catalysis has enabled rational optimizations of existing reactions and revealed new synthetic pathways. One essential step in any photoredox reaction is catalyst quenching via photoinduced electron transfer or energy transfer with either a substrate, additive, or co-catalyst. Identification of the correct quencher using Stern-Volmer studies is a necessary step mechanistic understanding; however, such studies are often cumbersome, low throughput and require specialized luminescence instruments. This report describes a high throughput method to rapidly acquire series of Stern-Volmer constants, employing readily available fluorescence plate readers and 96 well-plates. By leveraging multi-channel pipettors or liquid dispensing robots in combination with fast plate readers, the sampling frequency for quenching studies can be improved by several orders of magnitude. This new high-throughput method enabled the rapid collection of 220 quenching constants for a library of 20 common photocatalysts with 11 common quenchers. The extensive Stern-Volmer constants table generated greatly facilitates the systematic comparison between quenchers and can provide guidance to the synthetic community interested in designing and understanding catalytic photoredox reactions. How many quenching constants did the new high-throughput method enable the rapid collection of?",220 quenching constants,rag_qa
1305,"This workA) B) No significant amount of side-products was observed by HPLC analysis. To the best of our knowledge, this kind of reaction has never been described before and represents a new type of crossover system. The literature describes acid-catalyzed hydrolysis/alcoholysis of sulfinamides, and recently, two groups have reported transulfinamidation of primary sulfinamides with an excess of (hydroxyl)amines under metal catalysis. These are the closest examples of similar sulfinamide reactivity. Encouraged by the initial results, we set off to determine the scope of this reaction. First, the N-substituents were varied. Various tertiary sulfinamides with cyclic and acyclic aliphatic N-substituents underwent the crossover reaction with high yields, resulting in an almost equimolar mixture of products as determined by HPLC (Fig. ). Sulfinamides 1f and 2fbearing basic tertiary amino group can also serve as substrates for the crossover when 0.4 equivs of TFA catalyst is utilized. Secondary sulfinamides are also suitable substrates, as exemplified by Fig. entry 6. Interestingly, secondary sulfinamides 1h and 2h with an electron-poor aromatic N-substituent also provided the crossover products. Next, the combination of substrates 1a and 3b with S-aromatic and S-aliphatic substituents was tested.Despite the slower reaction rate (24 h reaction), a significant amount of the crossover products was also observed (entry 8). All crossover reactions of two substrates were performed in both directions, starting with a different set of substrates. A comparison of these experiments indicates that regardless of the starting substrates, the reactions lead to How does the reaction rate of the combination of substrates 1a and 3b compare to the reaction rates of other sulfinamide reactions described?",The reaction rate of the combination of substrates 1a and 3b is slower.,rag_qa
1306,"Figure 3 :3Figure3: (left) Initial progress of the thermally driven reaction as a function of time at different steady temperatures (393 K to 473 K). The dots and dashed lines represent experimentally observed values and linear fits, respectively. (right) Arrhenius plot for determining activation energy of the thermally-driven reaction. In this case, activation energy determined from the slope of line of best fit (dashed) is 0.75 ± 0.02 eV. Uncertainty corresponds to the standard error obtained from the best fit. 11 Figure 4 :4Figure 4: (a) Progress of light induced reaction as a function of time for different incident light intensity. The dashed curves show a best fit to a second order kinetics model (see SI-5). (b) A zoomed in view of the region marked by dashed rectangle in panel (a). With increasing incident light intensity, the final steady state value (equilibrium constant) and hence the T eff also increases. (c) Initial progress of the light-induced reaction as a function of time at different incident intensities. (d) Arrhenius plot for determining activation energy of the light-induced reaction. For light-induced reaction, the activation energy is determined to be 0.21 ± 0.02 eV. Uncertainty corresponds to the standard error obtained from best fit. (d) Comparison of activation energies determined for the thermally-driven and light-induced reaction. Uncertainties correspond to the standard error obtained from the best fit. W/cm 2 7.14 W/cm 2 7.65 W/cm 2 open symbols: pulsed laser filled symbols: c/w laser Which reaction, thermally-driven or light-induced, has a higher activation energy?",The thermally-driven reaction has a higher activation energy than the light-induced reaction.,rag_qa
1307,"regulation is crucial for cellular responses in intracellular signaling pathways . A few methods have achieved quantitative protein translocation using caged CID systems or optogenetics . In these cases, the illumination dose was adjusted to control protein translocation levels. However, fine-tuning based on the illumination dose remains challenging, especially for caged CID systems. Because of the irreversible photolysis reaction, once the protein is translocated excessively than expected, it is difficult to reduce the translocation level. The photochromic CID system implemented quantitative and repetitive recruitment of the target protein. Because the photochromic CID system is based on fast and reversible photoisomerization of the ligand, protein recruitment is quantitatively regulated by the fraction of the active Z isomer. In this study, we demonstrated quantitative control by the illumination wavelength (Fig. ) and intensity ratio of dual-wavelength illumination (Fig. ). These single-and dual-wavelengthbased regulation methods enabled the control of subcellular protein translocation with prompt response, sufficient duration, quantitativeness, and reversibility. The photochromic CID system allowed the photoreversible recruitment of PINK1 on the MOM, unlike the traditional FKBP-FRB-based CID technique . This advantage enabled investigation of the relationship between the anchoring time of PINK1 and Parkin accumulation on the MOM. We found that Parkin accumulation was accelerated only when cytPINK1 was anchored to the MOM (Fig. ). It has been reported that the phosphorylation of Parkin enhances the affinity of Why does the photochromic CID system allow for quantitative and repetitive recruitment of the target protein?","The photochromic CID system allows for quantitative and repetitive recruitment of the target protein because it is based on the fast and reversible photoisomerization of the ligand, which enables the protein recruitment to be quantitatively regulated by the fraction of the active Z isomer.",rag_qa
1308,"fluorescence indicator, > 98.0% (HPLC)"".The fluorescence intensity, 𝐹𝐼, is a function of the molar absorptivity (ξ), the path length (𝑏), the concentration of the fluorophore (𝑐) and the source power (𝑃 𝑜 ):𝐹𝐼 = 2.303𝐾′𝜉𝑏𝑐𝑃 𝑜(21)where 𝐾' is a constant dependent upon a number of factors including the geometry and fluorescence quantum yield. The impinging single sheets and resulting mixed sheet were illuminated by a 365 nm UV light panel with dimensions of 8 cm x 12 cm. Since the UV source power was not constant over the entire mixed sheet, equation 21 was not used for calculating the fluorescence at any point in the mixed sheet. Only general predictions from the equation such as a proportionality between 𝐹𝐼 and the path length (at a specific point in the mixed sheet) were used for analysis of the results.Instead, the relative nature of fluorescence indicated that the fluorescence intensity of a mixed sheet produced from the impingement of acid and base could be compared to the fluorescence intensity of the impingement of buffers or constant pH reference solutions. The relationship between fluorescence intensity and hydroxide ion (or hydrogen ion) concentration was determined by self-impinging identical reference solutions of known pH (i.e impinging single sheets of the same solution at one another). Unlike the acid-base impingement, there were no concentration profiles in the mixed sheet for the impinged reference solutions, and thus, the measured fluorescence intensity at any point in the mixed sheet applied to the pH of the reference solution. For each experimental run, buffer solutions of pH 4 or 6, 7, 8, and 10 were typically self-impinged along with self-impingement of the acid reactant (pH < 3) and selfimpingement of the base reactant (pH > 11). The constant pH solutions covered the entire range of pH variations within the acid-base mixed sheet.Initial concentrations of Why was equation 21 not used for calculating the fluorescence at any point in the mixed sheet?","Equation 21 was not used for calculating the fluorescence at any point in the mixed sheet because the UV source power was not constant over the entire mixed sheet. Instead, only general predictions from the equation, such as a proportionality between FI and the path length at a specific point in the mixed sheet, were used for analysis of the results.",rag_qa
1309,"ConclusionIn conclusion, we demonstrated that PhPh-N-(SCF3)(CF3) compound I could be used as a new efficient reagent for the construction of C-SCF3 bonds under mild organophotocatalysed conditions. We first demonstrated that the association of reagent I with bromide anion and styrene derivatives allows the formation vinyl-SCF3 compounds in moderated to excellent yields. Then, we reported that the association of this reaction with a HAT catalyst provides the formation of benzoyl-SCF3 compounds when using aldehydes as starting materials. EPR spectroscopy experiments allowed the detection of key radical intermediates and delivered precious preliminary information regarding the reaction mechanism. Further investigations using reagent I are currently conducted in our laboratory and will be reported in due course. Experimental SectionSynthesis of vinyl-SCF3 3: To a 10 mL tube were sequentially added ethene-1,1-diyldibenzenes (0.2 mmol, 1 equiv.), reagent (0.24 1.2 equiv.), (0.01 mmol, 5 mol%), sodium bromide (0.2 mmol, 1.0 equiv.), and acetonitrile (1 mL). The reaction mixture was stirred under 40w blue LED irradiation for 24 h allowing temperature to rise to 50 °C due to the proximity to the light. After completion, the reaction was quenched with a saturated brine solution, then extracted with ethyl acetate (3 × 10 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The crude material was then purified by column chromatography on silica gel. What type of irradiation was the reaction mixture stirred under for 24 hours?",40w blue LED irradiation,rag_qa
1310,"target=""#fig_8"">3a. At the small angles of incidence αi, typically 0.025°, the vertical size, 3 µm, of the focused beam results in a footprint length of typically ca. 7 mm along the surface, probing a statistically relevant electrode area, all within the active surface. For values of αi below a critical angle αc, the penetration depth of the evanescent X-rays in the film is low and the scattering signal originates only from the topmost layer of the photoactive material (Figure ). For αi > αc the X-ray penetration depth in the sample quickly increases, as indicated by the occurrence of diffraction peaks from the FTO substrate. Measuring at αi < αc is therefore essential to determine structural information limited to the surface of the electrode as shown in Figure . Here we detect the intensity changes of the CuBi2O4 and FTO reflections as a function of αi. The critical angle of αc =0.032° is experimentally determined as the angle at which the intensity of the CuBi2O4 (211) reflection is maximized while no signal from the FTO structure is detected. Moreover, at a given incidence angle we utilize two large-area detectors positioned at different sample-to-detector (SDD) distances for the acquisition of TS and GISAXS signal at the same time as shown in Figure . Once the incidence angle is fixed, GISAXS intensities can be extracted from the second detector (Figure ).Here we report intensity as a function of the scattering vector in the plane of the substrate (𝑞 !"" ) and plot it in Figure . In this way, we probe structural features along the electrodeelectrolyte interface. The GISAXS intensity from the CuBi2O4 film is clearly What is experimentally determined as the angle at which the intensity of the CuBi2O4 (211) reflection is maximized while no signal from the FTO structure is detected?",The critical angle of αc =0.032°,rag_qa
1311,"Adaptive partitioning by distance with adaptive centersThe QM/MM partitioning is determined in most AP-QM/MM methods according to distances to active region centers as illustrated in Fig. . For each atom, one calculates a weight according to its distances to the centers. The weight is 0, 1 or in the (0, 1) range when the atom belongs to the MM, QM or buffer region. For atom α, its weight λ α is calculated according toλ α = 1 - Centers ∏ ζ [1 -f ( λα,ζ )],(1)where (1) differently, all treat the buffer atoms with both the QM and the MM methods, and the weight of a buffer atom represents the percentage of its QM character.f ( λα,ζ ) = 10 λ 3 α,ζ -15 λ 4 α,ζ + 6 λ 5 α,ζ ,(2) and λα,ζ =   1 - R α,ζ -R QM ζ W buf ζ   θ (R α,ζ -R QM ζ ) × θ (R QM ζ +W buf ζ -R α,ζ ) + θ (R QM ζ -R α,ζ ),(3)The AC method determines whether an atom is an active region center according to any atomic property (denoted as ξ ), with the restriction that ξ can be fully determined by atomic positions. in the AC method is calculated byR QM ζ MM 1 2 QM Buffer R QM 1 W buf R QM 2R QM ζ = R QM max θ (ξ ζ -ξ QM max ) + θ (ξ QM max -ξ ζ ) × θ (ξ ζ -ξ semi min ) f (ξ ζ ) + θ (ξ semi min -ξ ζ ) f (ξ semi min ) According to what does the AC method determine whether an atom is an active region center?",any atomic property,rag_qa
1312,"target=""#b14"">15, ) and electromechanical resonators (heterostructural Al 1-x Sc x N). Scandium-substituted AlN has been the subject of intense interest as a promising new tetrahedral ferroelectric material; however, the much smaller size of Al 3+ (∼0.39 Å) compared to Sc 3+ (∼0.75 Å) presents significant issues for achieving and controlling high Sc incorporation. After significant effort, Sc 3+ has been substituted into the wurtzite AlN crystal structure at compositions of up to x ≈ 0.43 (i.e., Al 0.57 Sc 0.43 N) before phase separation to the rocksalt ScN end-member crystal structure occurs. Recent work has shown that the solubility of Sc 3+ depends both on ionic size and on ionicity, with Sc-N bonds more ionic than Al-N bonds; however, this ionicity effect is difficult to deconvolute from other effects.Other transition metal cations such as Cr, Zr, Hf, Y, Ta, and Ni have also been investigated as alloys with AlN, and their properties have been studied. While it seems unlikely from an ionic radius perspective that any rare earth cations would be able to incorporate into wurtzite AlN, recent work has showed that Er 3+ and Yb 3+ , much larger cations than Sc 3+ , were substituted successfully at What has been the subject of intense interest as a promising new tetrahedral ferroelectric material?",Scandium-substituted AlN,rag_qa
1313,"Analysis of the Valence Electronic StructureAzupyrene with its nonalternant -electron system has a much smaller optical gap than its alternant isomer pyrene. This is apparent in the intense yellow color displayed by solutions of azupyrene, whereas solutions of pyrene are colorless (See insets in Figure ). In agreement with the yellow color of azupyrene, the UV/Vis spectrum (Figure ) shows an absorption peak for azupyrene at a photon energy of 2.6 eV, in the blue part of the visible range. Pyrene has its lowest energy peak at a much higher photon energy of 3.7 eV, well outside the visible range. The resulting optical excitation energies, determined from the rising edge of the peak, are 2.54 eV for azupyrene and 3.63 eV for pyrene, yielding a difference of 1.09 eV. Our ab initio calculations within the second-order approximate coupled-cluster (CC2) approach (see vertical lines in Figure ) overestimate the absolute excitation energies for both molecules. However, the calculations yield a difference in transition energies of 1.10 eV between azupyrene and pyrene, in excellent agreement with the experiment. It should be noted that while the lowest energy excitation corresponds to the transition from the highest occupied to the lowest unoccupied molecular orbital (HOMO→LUMO) in pyrene, this transition is symmetry forbidden for azupyrene and the peak in the visible range has to be attributed to the transition into a higher lying unoccupied orbital (HOMO→LUMO+1). The calculated data for the UPS and NEXAFS spectra was rigidly shifted to match the experimental energy scale. The calculated NEXAFS transitions have already been published in context of method development. The optical gap determined by UV/Vis spectroscopy must be distinguished from Which has a higher photon energy, azupyrene or pyrene?",Pyrene has a higher photon energy than azupyrene.,rag_qa
1314,"violin plots. No significant differences were found between the three systems. The variant R229W shows a slightly larger hydrophobic SASA component (+1 nm 2 ) and lower hydrophilic SASA (-0.4 nm 2 ) when compared with the wild-type enzyme (Table ), but no major conformational changes were detected in the two mutated systems (Figures and). Thus, our computational data confirm that the mutation R229W does not change the hydrophilic patterning of the surface or the total conformation of the protein, but rather modifies the network of interactions of the active site with its first sphere environment (F377).On the one hand, we have found that the Zn 2+ -dependent hLAMAN follows an E5  4 H5/ 1 S5  1 S5 conformational itinerary, similar to the one observed in the Ca 2+ -dependent GH92 α-mannosidase. On the other hand, overall, in this work we have used different computational approaches to understand at the atomic level the impact that several mutations have on the biological role of hLAMAN. We have shed light on the molecular basis of the pathophysiology of 4 missense mutations in LAMAN. D74E shows a larger energy barrier, D159N and E402K may affect the conformation at the active site, and R229Wdoes not impact the SASA distribution in hLAMAN and its effect should be connected with the chemical dynamics of the active site. Overall, our findings open up new avenues for targeting hLAMAN with new tools that can be used for the screening of small organic molecules with the aim of modulating its enzyme activity. Further studies are ongoing within our research group.Figure 1 .1Figure 1. (A) Example of targeted oligosaccharides by hLAMAN at the lysosome. (B) Detail of the active site of hLAMAN (as grey cartoons) in the presence of the substrate BMA (C-atoms How do the hydrophobic and hydrophilic SASA components of the variant R229W compare to those of the wild-type enzyme?",The variant R229W has a slightly larger hydrophobic SASA component and a lower hydrophilic SASA component compared to the wild-type enzyme.,rag_qa
1315,"that facilitates the derivation of small organic molecule force field parameters, and also allows the user to derive the positions of off-site charges to model anisotropic electron density and to fit dihedral parameters to QM torsion scans. QUBE force fields have been derived for 109 small organic molecules, and yield mean unsigned errors of 0.024 g/cm 3 , 0.79 kcal/mol and 1.17 kcal/mol in computed liquid density, heat of vaporization and free energy of hydration. These results are competitive with standard transferable force fields, which have been extensively fit to properties such as these.To achieve our goal of employing the QUBE force field in computer-aided drug design applications, we require a compatible protein force field. Since the non-bonded parametrization strategy employed in QUBE is very different to that used in the standard biomolecular force fields (e.g. AMBER, OPLS, CHARMM), there is no reason to believe that they are compatible. However, by implementing the atoms-in-molecule non-bonded parameter derivation methods in the ONETEP linear-scaling density functional theory (DFT) software, we have shown that it is feasible to derive these charges and Lennard-Jones parameters for entire proteins. In this way, the number of fitting parameters is substantially reduced, and we have a consistent parametrization approach that can be applied to both small and large molecules, including entire biomolecular assemblies. Since, in this approach, all non-bonded parameters are derived from a single QM calculation, both the charge and Lennard-Jones parameters naturally include the native state polarization effects of the environment. Importantly, we have shown that protein charges derived using DDEC electron density partitioning recreate the underlying QM electrostatic potential with high accuracy, For how many small organic molecules have QUBE force fields been derived?",109 small organic molecules,rag_qa
1316,"revealed surprisingly that the enzyme compensates for the stability gaps between the intermediate complex and product duplex primarily by raising the stability of the nicked duplex, thereby helping to overcome product inhibition. In support of this observation, Lohman and coworkers' recently revealed that T4 DNA ligase bound more strongly to a nicked duplex over a duplex (Knet,nick = 2.5 -3.3 x 10 8 M -1 and Knet,duplex = 2.8 -7.25 x 10 6 M -1 , respectively). This difference in magnitude of 10 2 in the enzyme binding affinity can help explain how the KA, prod/KA, inter ratio in the absence of the enzyme shrank from 10 3 -10 4 to 10 2 in the presence of the enzyme. The KA from the kinetic model contains contributions from both the intrinsic binding affinity of the DNA and the binding affinity of the enzyme for the complexes, so both of these effective Kprod and Kinter values are expected to increase in the presence of the enzyme. The change in Kinter is consistent with a higher binding constant for the intermediate complex in the presence of enzyme. Although the effective Kprod (with enzyme) is slightly lower than the K of the product duplex from ITC, we believe that this <4-fold difference is not significant, and that the stability of the product duplex is essentially unaffected by the presence or absence of ligase. ). Simulated 0.1x value: k-1 (0.05 s -1 ). (C) Simulation of changing the k+2 values. Original k+2 value (1.0 x 10 5 M -1 s -1 ). Simulated 10x k+2 value (10 x 10 5 M -1 s -1 ). Simulated 0.1x k+2 value (0.1 x 10 5 M -1 s -1 ) (D) Simulation of changing the k-2 values. Original k-2 value (0.004 s -1 ). Simulated 10x k-2 value (0.04 s -1 ). Simulated 0.1x k-2 value (0.0004 s -1 ). (E) Simulation of changing the kcat value: Original kcat value (0.3 s -1 ). Simulated 5x kcat value (1.7 s -1 ). Simulated 0.2x kcat value (0.07 s -1 ).We next explored the sensitivity of our model to the relative affinities of How does the enzyme compensate for the stability gaps between the intermediate complex and the product duplex?","The enzyme compensates for the stability gaps by primarily raising the stability of the nicked duplex, which helps to overcome product inhibition.",rag_qa
1317,"ground-state energies. Many applications (e.g., spectroscopy, photochemistry), require going beyond ground-state calculations and computing excited states. The development of quantum algorithms for molecular excited states is more challenging compared to the ground-state algorithms. The existing quantum algorithms for excited states often require a large number of qubits and gate operations, which precludes their application to larger systems. This is because the excited states often have more complex wavefunctions (open-shell, multi-configurational) even when the corresponding ground states are well behaved. Furthermore, in contrast to the ground state (which is unique in the sense that it is the lowest-energy state), there are many excited states, so the quantum algorithms should be capable of targeting a specific state (or states)e.g., the lowest energy states or states in a particular energy range, states of a particular symmetry/spin, states of a particular character, etc.The success of the VQE algorithm for ground-state calculations has inspired extensions to excited states, leading to variational quantum deflation (VQD) , subspace-search VQE (SSVQE) , and other algorithms . The underlying framework of all VQE-based methods is variational principle. The VQE-based methods for excited states employ supplementary constraints, so that the resulting algorithms look for a minimum-energy state orthogonal to the previously computed states. For example, the central element of VQD is the penalty terms in the cost function (which is subject to minimization). The penalty terms quantify the overlap between the previously obtained solutions and the current target state. The minimization What do the existing quantum algorithms for excited states often require, which precludes their application to larger systems?",A large number of qubits and gate operations,rag_qa
1318,"fit to the data and Figure the evolution of structural parameters. In the first 8 minutes of operation the amplitude of the scattering signal (I(qx,y min)) at low-q values quickly increases and reaches a maximum after 20 min, thus indicating that the bulk porosity increases during the initial stage of CA. This result likely comes from the consumption of CuBi2O4 electrode material and the growth of small metallic Bi deposits. The exponent 𝑛 of the power law 𝑞 #' , obtained from the fit, measures the ruggedness or dimensionality of the surface. During the CA, 𝑛 varies between 2 and 3, which are typical values for non-smooth interfaces probed at low q. After a steeper decline at the beginning of the CA, 𝑛 slowly increases, indicating that the contribution of compact deposits to the total GISAXS signal We found that the abrupt drop of the photocurrents occurring during the first few minutes of the chronoamperometric tests (Figure and Figure ) is dominated by the consumption of CuBi2O4 and the concurrent formation of metallic Bi at the surface of the electrode. This results from a cathodic photocorrosion process, in which the photogenerated electrons are consumed for the reduction of lattice Bi 3+ ions into Bi 0 , which segregates and crystallizes as a metallic Bi phase (eq. 1).cathodic photocorrosion (fast): Bi 3+ + 3e -⇌ Bi 0 (eq. 1) (e -= photogenerated electrons)The quick formation of metallic Bi is not limited by use of a LED illumination but was also determined for a CuBi2O4 electrodes undergoing chronoamperometry under simulated solar radiation (Figure and Table ). What does the exponent 𝑛 measure in the context of general surface analysis?",The exponent 𝑛 measures the ruggedness or dimensionality of surfaces.,rag_qa
1319,"IntroductionPhotochemical and photophysical reactions in transition-metal complexes occur when the compound is excited to higher-lying electronic states via light absorption. The complex can then experience a cascade of processes involving different electronic states connected through the motion of the molecules' nuclei. The participation of different electronic states introduces new flexibility to the system by opening up reaction pathways beyond the ones that are accessible in thermal ground-state chemistry. This flexibility then lays the foundation to the many application found in photochemistry , covering areas as diverse as catalysis, memory storage, energy storage, display and lighting technology, or medicine. While a blessing for applications, the flexibility is a challenge for the rational design of photoactive materials, as it needs to control not only the properties of the different electronic states but also the motion connecting them. The fast time scale on which photochemical reactions often occur not only further limits the influence that can exerted on them, but also increases the difficulty to study such reactions in experiment. These complications are felt especially when dealing with transition-metal a Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 19, 1090 Vienna, Austria; E-mail: jan.patrick.zobel@univie.ac.at † Electronic Supplementary Information (ESI) available: See DOI: 00.0000/00000000. complexes as compared to many organic photoactive compounds they typically posses a greater amount of electronic states at low energies, which can participate in the photochemical reactions, and are of larger size, carrying many more nuclear degrees of freedom. It Why do photochemical and photophysical reactions in transition-metal complexes occur when these compounds are excited to higher-lying electronic states?","Photochemical and photophysical reactions in transition-metal complexes occur when these compounds are excited to higher-lying electronic states due to light absorption. This excitation allows the complex to experience a cascade of processes involving different electronic states, which are connected through the motion of the molecules' nuclei.",rag_qa
1320,"internal coordinate spaces respectively asP = N P (7) Q = N Q.(8)The projection matrix N projects from the redundant internal coordinates to the nonredundant internal coordinates, and P and Q project from the nonredundant internal coordinates to the constrained and unconstrained coordinates, respectively.In this work, vectors and matrices in unconstrained internal coordinates will be decorated with a tilde accent (e.g. ṽ). Using our definition of the unconstrained internal coordinate system, vectors v and matrices M can be converted between redundant internal coordinates and unconstrained internal coordinates through the relationsṽ = Q T v and v = Qṽ (9) M = Q T MQ and M = Q MQ T . (10)The unconstrained internal coordinate system is used primarily in the geometry optimization algorithm described in section 2.4 below.A summary of the relationships between the various internal coordinate systems is illustrated in figure , where the length of the bars correlates with the dimensionality of the coordinate space. As the name implies, the nonredundant internal coordinate The full redundant internal coordinate space q (dark blue) is projected into the smaller nonredundant space q (green) with the projection matrix N. This space is further split into the constrained space (yellow) and the unconstrained space q (red), which are obtained from q with the projection matrices P and Q, respectively.space spans only the nonredundant part of the redundant internal coordinates. The constrained and unconstrained nonredundant spaces together also span the nonredundant space. The redundant internal coordinates can be projected into the nonredundant space, the constrained space, and the unconstrained space with the N, P, and Q matrices respectively. The nonredundant The projection matrix N projects from the redundant internal coordinates to what?",The nonredundant internal coordinates,rag_qa
1321,"the plasma membrane and further rearrangement of the local lipid distribution at their binding site allows high concentration of fatty acids that covalently modify pMLKL. Acylation of pMLKL oligomers would allow the local recruitment of VLCFAs to membrane regions that already possess different mechanical and structural properties, which facilitates their membrane disruption action.Second, we define the scope of protein VLCFAcylation during necroptosis using state-ofthe-art quantitative proteomics methods. Overall, we observe a decreased number of proteins are modified by a representative VLCFA during necroptosis. Pathway analysis conducted using proteins that show different levels of VLCFAcylation during necroptosis highlighted the enrichment of proteins belonging to the endocytic and lysosomal pathways. Previous studies have shown that pMLKL can associate with ESCRT proteins and flotillins which is suggested to result in the removal of pMLKL containing regions from the plasma membrane and their degradation. In parallel, flotillin association of pMLKL can result in its removal from the plasma membrane via exosomes. Based on these observations, it is clear that vesicular trafficking is key for maintenance of pMLKL and MLKL at the plasma membrane. We show that inhibition of clathrin-mediated endocytosis resulted in a strong rescue from cell death during necroptosis and decreased the levels of membrane bound pMLKL, whereas the whole cellular MLKL levels remained unchanged, suggesting that the inhibition of endocytosis pathway enhances the removal of pMLKL from the plasma membrane and preserves plasma membrane integrity. These results suggest for the first time that targeting endocytosis could be a way to delay membrane permeability during necroptosis. Overall, our results provide novel findings on the role of protein acylation by VLCFAs Why does inhibition of clathrin-mediated endocytosis result in a strong rescue from cell death during necroptosis?",The inhibition of clathrin-mediated endocytosis results in a strong rescue from cell death during necroptosis because it decreases the levels of membrane-bound pMLKL while preserving the overall cellular MLKL levels unchanged. This suggests that the inhibition of the endocytosis pathway enhances the removal of pMLKL from the plasma membrane and preserves plasma membrane integrity.,rag_qa
1322,"by PESL and PESH, compared with their targets, UM06-2X/AVTZ and UCCSD(T)-F12a/AVTZ, respectively. Further, to check the convergence of PESH with respect to the number of training points, 600 points were randomly selected from the QCT trajectories and then added to the training dataset after the UCCSD(T)-F12a/AVTZ calculations. The aforementioned fitting process was repeated to obtain another PES, denoted as PESH'. Then the QCT calculations were carried out on PESH and PESH' to yield reaction probabilities. As shown in Figure3a, the two PESs yield almost identical reaction probabilities for the title reaction, indicating that PESH is well converged with respect to the number of training points. Indeed, these additional out-of-sample points have been well described by the PESH, as shown in Figure3b. Figure3cshows the target high-level energies versus energies from PESH and PESL for these 600 points. As seen, the PESH already reproduced well the target high-level energies. The deviations between target high-level energies and energies from PESH and PESL are shown in this figure. Most important, only about 14% of the DFT data points were needed to make PESH converge. For the computation time on the clusters with Intel Xeon CPU E5-2680 v3 @ 2.50 GHz processors, computing 75300 UM06-2X/AVTZ points needed about 3140 hours and the CPU time for 10700 UCCSD(T)-F12a/AVTZ points was 16050 hours.Consequently, building PESH only takes roughly 17% of CPU time for calculating 75300 UCCSD(T)-F12a/AVTZ points directly. Figure 3 .3Figure 3. Testing the quality of PESH and ΔVHL-LL. (a) The reaction probability for the HO2 + Which required more computation time, calculating 75300 UM06-2X/AVTZ points or 10700 UCCSD(T)-F12a/AVTZ points?",Calculating 10700 UCCSD(T)-F12a/AVTZ points required more computation time than calculating 75300 UM06-2X/AVTZ points.,rag_qa
1323,"Grey hydrogenGrey hydrogen is produced by dehydrogenation of fossil fuels. There are two main grey hydrogen production processes:1. Reforming: hydrogen is produced by reacting a fossil fuel with steam, thereby releasing hydrogen as well as carbon monoxide, a mixture commonly referred to as 'syngas':CmHn + mH2O -> mCO + (m+n/2)H2(1)2. Partial oxidation: in this process, a fossil fuel is combusted with a sub-stoichiometric amount of oxygen, leading to the production of syngas:CmHn + m/2O2 -> mCO + n/2H2 (2)Steam methane reforming (SMR) is the leading process to produce grey hydrogen. In 2021, the global hydrogen demand reached a peak of 94 Mt. Currently, about 48% of the hydrogen produced worldwide (~45 Mt in 2021) comes from SMR. This process consists of dehydrogenating methane (commonly from a natural gas stream) to produce a hydrogen-rich mixture, and it is the cheapest at the industrial scale. However, its environmental impact is very high: every kg of H2 produced in this way generates around 8 kg of CO2, indirectly. Oil and coal gasification are still heavily used, accounting for the 30% (~28 Mt) and 18% (~17 Mt) of the world's hydrogen production in 2021, respectively. Typically, grey hydrogen production processes include additional steps (e.g., water-gas shift and acid gas removal) to maximize the hydrogen yield and separate the carbon oxides from the hydrogen stream.Among the traditional methods of producing grey hydrogen (reforming and partial oxidation), autothermal reforming (ATR) is used in less proportion. ATR which consists of the reforming of light alkanes (typically Why is steam methane reforming the leading process for producing grey hydrogen despite its high environmental impact?","Steam methane reforming is the leading process to produce grey hydrogen because it is the cheapest at the industrial scale. However, its environmental impact is very high as every kg of H2 produced in this way generates around 8 kg of CO2, indirectly.",rag_qa
1324,"Our strong vision to provide a premier preprint service tailored to chemists has resulted in this already robust support. We chose Figshare as its service provider to deliver a modern interface and ability to both host and interactively display data natively within the browser. Our authors and readers have made good use of these features by uploading crystal structures, computational files, videos, and more that can be processed and manipulated without the need for specialized software. ChemRxiv accepts all data types from authors-removing the limitations imposed by PDF and Word-providing a richer, more valuable reading experience for users. Since launch, we have added a number of new features, including a ""Follow"" feature, which allows readers to create notifications and RSS feeds based on precise search criteria, and an interactive citation-formatting tool. Our automated scans for plagiarism, viruses and malware, and improvements to the curation tools allow triage before posting to be quick, in fewer than two business days, and often in less than one day! Several new features will be available with the next release, including an interactive search widget to the ""Funding"" field. All of this, plus positive user feedback and the establishment of our global three-society governance, means that we are moving ChemRxiv from the beta stage to a full-service resource.Migrating ChemRxiv from beta does not mean that improvements and new features are complete. There are plenty of exciting new projects underway-including a feature that helps authors eliminate duplicative steps at manuscript submission time, called ChemRxiv ""Direct Journal Transfer"". One of the most highly valued features of ChemRxiv is the simplicity of submission. Authors drag and drop files into the browser, complete one screen of information, then click ""Submit"". To extend this simplicity, ChemRxiv is developing a tool to allow authors to send their Whom did you choose as the service provider to deliver a modern interface and ability to both host and interactively display data natively within the browser?",Figshare,rag_qa
1325,"type=""bibr"" target=""#b43"">[44] More specifically, we record the changes in the device impedance at high frequencies (1kHz -1MHz). The device could be used either by dropping an aqueous sample onto the channel or by fully immersing the MOF-covered channel into contaminated water. We carried out the sensing in a PBS 0.1x standard by immersing the MOF channel with various contamination levels (i.e., PFA concentration). Figure increasing amounts of PFOA. The device resistance showed to decrease significantly upon immersion, even when as little as 10 fM of the fluorinated acid was present. With careful dilution of the analyte solution, we found a detection limit of our MOF-based sensor to be as low as 5 fM (or 0.002 ng/L of PFOA) as shown in Figure &. Such sensitivity could be attributed to the high surface area of our MOF films, as well as the chemical affinity of the metal active sites towards the fluorinated acid. Furthermore, we tested 10 different devices and showed a linear correlation (R 2 > 0.968) between the conductance and the logarithm of PFAS concentration (Fig. ) indicative of the reliability of the MOF film approach. A similar behavior was also observed when the MOF-based sensor was used to detect PFOS, another common PFA (Fig. ). As previously mentioned, the PFA sensing is based on the adsorption of the PFAS molecules onto the MOFs sites which further allowed our sensors to be used at least 10 times without declining performance (Fig. ). Here we tested the reusability of the sensing device at low (10 nM) PFAS concentration and showed that the device exhibits reversible resistance change even after 10 cycles, likely due to abundant binding sites at the film interface. This Why does the device resistance decrease significantly upon immersion in contaminated water?","The device resistance decreases significantly upon immersion in contaminated water due to the high surface area of the MOF films and the chemical affinity of the metal active sites towards the fluorinated acid, which facilitates the adsorption of PFAS molecules onto the MOF sites.",rag_qa
1326,"acids from the TEV site remaining at the C-terminus.).To obtain the Cu-metalloproteins, one equivalent of Cu(NO3)2 was added directly to the Bpycontaining SCP proteins. Copper binding was confirmed by UV-Vis spectroscopy which clearly showed a red shift in the π-π* transition of the Bpy ligand in the presence of Cu(II), consistent with previous reports on copper binding to Bpy-containing proteins . Titration experiments confirmed that, at the concentrations of interest (20-100 µM), Cu(II) bound to the Bpycontaining SCP proteins with ~1:1 stoichiometry (see ESIa, Figures and). Copper binding was also confirmed by ICP-MS analysis (see ESIa). What is the step before Copper binding was also confirmed by ICP-MS analysis in the process of preparing Cu-metalloproteins?",Copper binding was confirmed by UV-Vis spectroscopy.,rag_qa
1327,"difference spectra (EADS) -the latter resulting from a global fit of the data using a sequential kinetic scheme.At first, observation of the datasets collected at three different excitation wavelengths suggests that the main features of the observed dynamics are similar for all three excitation wavelengths.However, significant differences are present in the details of decay kinetics and the intensity ratios of different bands. Let us first classify the different spectral regions by assigning them with names to aid the discussion of the dynamics in detail. Starting from the high energy side (Figure ), the difference spectra consist of an induced absorption (IA) band peaking around 330 nm (hereafter referred to as IA-330), and a ground state bleach (GSB) corresponding to the strong 355 nm absorption seen in the steady-state spectrum (denoted GSB-355). Further to the red, IA is again observed as a broad band stretching up to ca. 450 nm (IA-400), from where it is again replaced by a GSB signal exhibiting a clear vibronic-like structure -similar to the series of maxima observed in the red part of the absorption spectrum (GSB-550). A detailed summary of the fs-ns transient absorption dynamics is presented in the form of EADS in Figure , E and F. The presented spectra are a result of fitting the data to a sequential kinetic model (A  B  C …). The error on the time constants in the ps range is of the order of 25%, and the last constant in the ns range cannot be estimated precisely due to the limited experimental time window. The spectrum of an initial component (lifetime of ca. 150 fs) was strongly contaminated by coherent-coupling artifacts, and was therefore omitted from the presentation. The quality of the fit can be assessed from the traces depicted in Figure , and the similar data for other excitation What is the lifetime of the initial component that was strongly contaminated by coherent-coupling artifacts?",approximately 150 femtoseconds,rag_qa
1328,"of triflates synthesized from more complexbiorelevant phenols was demonstrated on two examples.Electrophiles derived from Estrone 1q and Ezetimibe 1r weresuccessfully coupled and furnished the correspondingthioethers in 59% and 55% yields.bis(diphenylphosphane)and require elevated temperatures (80-140 °C) to couple aryltriflates with mainly aryl thiols (Scheme 1a).a) Example of a Pd-Catalyzed Coupling of Aryl Triflates with Aryl ThiolsPd 2 (dba) 3 (2.5 mol%)OTf+HSRXantphos (5.0 mol%) iPr 2 NEt (2.0 equiv.) 1,4-dioxane, refluxSR6 examples (67-92%)b) Electrochemical Ni-Catalyzed Coupling of Alkenyl Triflates with Aryl ThiolsOTfNi(cod) 2 (15 mol%)SR+HSRbpy (15 mol%) Bu 4 NOAc (3 equiv.)GFE(+)/NFE(-), 2mA2.0 equiv.DMAc, rt, 2 h42 examples Which electrophiles were successfully coupled and furnished the corresponding thioethers in 59% and 55% yields?",Electrophiles derived from Estrone 1q and Ezetimibe 1r,rag_qa
1329,"the mOrange2 and CAAX sequences. For ER targeting, the ER-targeting domain of cytochrome b5 (Cb5; amino acids 100-134) was incorporated at the C-terminus of the fusion protein of HaloTag and mOrange2. A single BamHI site and four amino acids (GGGS) were inserted between mOrange2 and Cb5 sequences. For MOM targeting, the mitochondria-targeting domain of Tom20 (amino acids 1-33) was incorporated into the Nterminus of the fusion protein of mOrange2 and HaloTag. There was only a single BamHI site between the mOrange2 and Halo sequences, and only a single HindIII site between the Tom20 and mOrange2 sequences. The gene encoding Tom20-mOrange2-Halo was inserted into the NheI/EcoRI site of pcDNA3.1(+) vector.For cytPINK1-mOrange2-eDHFR, the gene encoding cytPINK1-mOrange2-eDHFR was inserted into the NheI/EcoRI site of pcDNA3.1(+) vector. A 2×GGGS flexible linker was inserted at the AflII/BamHI site between cytPINK1 and mOrange2. The V5-tag sequence was incorporated into the C-terminus of the fusion protein. Two amino acids (GS) and a single HindIII site were inserted between the mOrange2 and eDHFR sequences, whereas a single SacII site and four amino acids (GGGS) were inserted between the eDHFR and V5tag sequences.For Parkin-miRFP670nano, the gene encoding Parkin-miRFP670nano was inserted into the NheI/EcoRI site of pcDNA3.1(+) vector. The HA-tag sequence was incorporated into the N terminus of the fusion protein. There was only a single HindIII site between the HA-tag and miRFP670nano sequences, and only a single BamHI site between the miRFP670nano and Parkin sequences.Retroviral plasmids for co-expression of Halo-OMP25 with pSu9-mEGFP or mEGFP-rLC3B were generated as follows: the genes encoding HaloTag7 (N2701; Promega, Madison, WI, USA) and the transmembrane domain of rat OMP25 (residues 109-145) were inserted into the HindIII/XhoI site of the retroviral plasmid pMRX-IP What is the first step in the process of generating retroviral plasmids for co-expression of Halo-OMP25 with pSu9-mEGFP or mEGFP-rLC3B?",The genes encoding HaloTag7 and the transmembrane domain of rat OMP25 were inserted into the HindIII/XhoI site of the retroviral plasmid pMRX-IP.,rag_qa
1330,"Protein DynamicsFigure : A comparison of the QUBE and OPLS non-bonded parameters for ubiquitin. The regions circled in correspond to carbonyl carbon atoms, which are expected to be electron deficient and therefore require small A and B Lennard-Jones coefficients. Blue and dashed black lines represent lines of best fit and y = x respectively. The use of system-specific non-bonded parameters for biomolecular force fields allows for long-ranged polarization effects to be included, which is expected to improve the accuracy of the force field, particularly for measurements such as protein-ligand binding affinity that are sensitive to the electrostatic potential at the protein surface. A comparison of the QUBE and OPLS non-bonded parameters for ubiquitin is shown in Figure . Figures for the other proteins tested follow similar trends. As we have described, QUBE non-bonded parameters are derived directly from the QM partitioned electron density, and so, each atom has a unique charge and set of Lennard-Jones coefficients which depend on its environment. In contrast, the OPLS parameters are read from a library of atom types. The QUBE and OPLS charges correlate well with no clear outliers. As has previously been observed, the QUBE Lennard-Jones parameters show a far greater level of variation than OPLS (and most other force fields).One assumption employed in the use of system-specific charges for proteins (and small molecules) is that the derived parameter set is not too dependent on the molecular conformation. To investigate this assumption, the sensitivity of the non-bonded parameters, for the GB3 protein, to the choice of input structure is investigated in Section S6.2. Ten structures were extracted from a MD simulation employing the OPLS-AA/M force field, and QUBE Why are system-specific non-bonded parameters for biomolecular force fields expected to improve the accuracy of the force field?",The use of system-specific non-bonded parameters for biomolecular force fields is expected to improve the accuracy of the force field because they allow for long-ranged polarization effects to be included. This is particularly important for measurements such as protein-ligand binding affinity that are sensitive to the electrostatic potential at the protein surface.,rag_qa
1331,"Discussion and ConclusionThe assumption that biomolecular force fields must be parametrized against the experimental properties of small molecules has persisted since MM simulations began and remains in all force fields under widespread use. In this work, we look to challenge this assumption by deriving system-specific non-bonded parameters, from linear-scaling QM simulations, for consistency with the QUBE small molecule force field. These non-bonded terms were used here alongside libraries of (non-bespoke) bond and angle parameters, derived using the modified Seminario method, and newly reparametrized torsional terms.We have shown here that using system-specific non-bonded force field parameters can result in accurate conformational preferences for short peptides. Rotamer populations and simulated J couplings for the dipeptide molecules are in good agreement with experimental data and compare favorably with the latest OPLS force field. For longer peptide molecules, the problems associated with fitting torsional parameters to a system-specific force field became more apparent. Using regularization in the fitting process was shown to overcome these issues and resulted in a J coupling error of just 0.90 ± 0.03 for the alanine pentapeptide. Further work investigating disordered peptides will ascertain how general this fix is.The accuracy of the peptide simulations supports the use of our non-bonded and modified Seminario bonded parametrization strategies. In protein MD simulations, the RMSD of the backbone atoms relative to experimental structures remained low, below 2 Å, for two of the five proteins tested. The α-helices present in all of the proteins generally remained close to the experimental structures, but the β-sheets exhibited What are the benefits and drawbacks of using system-specific non-bonded force field parameters and the modified Seminario method in peptide and protein simulations?","Benefits include accurate conformational preferences for short peptides, good agreement with experimental data, and low RMSD for backbone atoms in protein MD simulations. Drawbacks include problems with fitting torsional parameters for longer peptide molecules.",rag_qa
1332,"A Automatic Generation of Internal CoordinatesOur approach for finding internal coordinates, illustrated in figure , begins by constructing a molecular graph from the initial Cartesian geometry. This is accomplished by checking all pairs of atoms, and adding a bond ifx j -x i < σ r cov i + r cov j ,(35)where x i and x j are the Cartesian position of atoms i and j, σ is a scalar parameter which in Sella defaults to 1.25, and r cov i and r cov j are the covalent radii of atoms i and j. After all pairs of atoms have been checked, a flood fill algorithm is used to count the number of disconnected fragments in the molecular graph. This algorithm works by walking along the graph and noting which atoms belong to the same fragment, then counting the number of distinct fragments. If only a single fragment is found, the algorithm exits; otherwise, σ is increased by 5 % and the above procedure is repeated with the additional rule that only pairs of atoms in different molecular fragments are checked for connectivity. This additional rule helps ensure that geometries with large separation between clusters of atoms do not become densely connected. This procedure For systems composed of independent molecules, it may not be chemically meaningful to consider internal coordinates that connect two molecules together. However, the previously described procedure will necessarily add bonds, angles, and dihedrals that span across molecules. This can have a negative impact on performance, as the optimizer will limit the extent to which these chemically irrelevant coordinates can change at each step. To resolve this problem, we also implement as an alternative the translational and rotation internal coordinates (TRIC) method of Wang and Song. When Why is the scalar parameter σ increased by 5% when multiple fragments are found in the molecular graph?","The scalar parameter σ is increased by 5% when multiple fragments are found in the molecular graph to help ensure that geometries with large separation between clusters of atoms do not become densely connected. This adjustment is repeated with the additional rule that only pairs of atoms in different molecular fragments are checked for connectivity, which helps in maintaining meaningful molecular separations.",rag_qa
1333,"target=""#fig_2"">4D). Generating sequence orthogonal tyrosinases could enable the facile creation of complex multi-domain proteins by coupling anionic and cationic tagged subunits sequentially. This could be done in a manner similar to peptide synthesis but using entire proteins as building blocks. The controlled production of multi-protein polymers could be an enabling technology for protein based materials, biomedical technologies, and enzyme engineering. Although the megaTYR mutants to date were not fully prevented from acting on cationic substrates, the range in selectivity between abTYR and D55R megaTYR proved a tantalizing target. To test this, the cysteine-containing Y200C sfGFP was modified with EEEEY and RRRRY C-terminal tags, which should be unreactive with abTYR, and D55R megaTYR, respectively (Figure , S4). After purification, the Y200C sfGFP-EEEEY (GFP-E4Y) was exposed to abTYR for 30 min in a variety of conditions. Notably, the mushroom tyrosinase was able to append GGGGY and RRRRY peptides to the GFP-E4Y without oxidizing the EEEEY tag. In addition, exposing the GFP-E4Y to abTYR resulted in no discernable oxidation by ESI-MS. This aligns with our previous peptide screens, and suggests that the EEEEY tag is not succeptible to abTYR activation (Figure ). Similarly, Y200C sfGFP-RRRRY (GFP-R4Y) was exposed to D55R megaTYR under similar conditions, with the EEEEY peptide used in place of the RRRRY peptide. Similarly to abTYR, D55R megaTYR was able to selectively oxidize the added peptides without modifying the tyrosine tag on the GFP-R4Y. Reaction selectivity was further confirmed when exposure of GFP-R4Y to D55R megaTYR alone did not result in any oxidation (Figure ). Together these data suggest that abTYR and D55R megaTYR can be used for CDSAT on proteins and peptides.To further validate reaction orthogonality we What could generating sequence orthogonal tyrosinases enable the facile creation of by coupling anionic and cationic tagged subunits sequentially?",Complex multi-domain proteins,rag_qa
1334,"to assess the cationic species present in H-FAU zeolite with Si/Al ratio ~15. Thermal treatment at temperatures below 600 ⁰C followed by CO adsorption at room temperature develops a band at ~2237 cm -1 and exhibits a maximum at 2232 cm -1 when saturated (yellow trace, Fig. ). We recently demonstrated that the extra-framework aluminum (EFAL) species that form in zeolite after thermal/steaming treatment are alumina clusters formed during steaming with a high proportion of coordinatively unsaturated penta Al sites (due to their small size) : CO adsorption on these sites produces the presently observed band with a maximum at 2240-2232 cm - 1 . These sites form upon elution of mobile hydrated Al species from the framework and subsequent coalescence of the mobile species into alumina clusters/nanoparticles .Heating the H-FAU sample under vacuum to 650 ⁰C, followed by cooling and CO adsorption at room temperature (Fig. ), led to CO adsorbed on Al sites of alumina clusters as well as the immediate formation of a new signal ascribed to a Lewis acid site that coordinates CO with the C-O stretching frequency of 2252 cm -1 . Such a Lewis acid site has not been reported for any zeolite; this C-O stretching frequency of 2252 cm -1 is the highest known for any supported material. The high C-O stretching frequency suggests that this Lewis site is super-electrophilic and its ability to coordinate CO suggests that it is coordinatively unsaturated. We explored the properties of this site by pulling high vacuum (~10 -8 Torr) at room temperature, which leads to the disappearance of the CO band on alumina clusters but the 2252 cm -1 band is retained, signifying its stability (Fig. ). CO on this Lewis acid site desorbs under vacuum What would be the characteristic of a Lewis acid site in a different zeolite material if it exhibits a similarly high C-O stretching frequency?",The Lewis acid site would likely be super-electrophilic.,rag_qa
1335,". There has been a recent surge in the adoption of AI methods in Raman-based research , with applications to RS now spanning domains as broad as the identification of pathogens and other microbes ; the characterisation of chemicals, including minerals , pesticides and other analytes ; the development of novel diagnostic platforms ; as well as the application of techniques from computer vision for denoising and super-resolution in Raman imaging .As new hardware, software and data acquisition RS technologies continue to emerge , there is a pressing need for an integrated RS data analysis environment, which facilitates the development of pipelines, methods and applications, and bolsters the use of RS in biomedical research. Yet, the full deployment of RS and its capabilities is still hindered by practical factors stemming from the restrictive, functionally disparate, and highly encapsulated nature of current commercial software for RS data analysis. RS data analysis often operates within proprietary software environments and data formats, which have induced methodological inconsistencies and reduced cross-platform and benchmarking efforts, with growing concerns around reproducibility. These What domains do applications to RS now span as broad as?",The identification of pathogens and other microbes,rag_qa
1336,"III. VARIATIONAL IMPLEMENTATION OF QEOM-UCC/DAVIDSONThe qEOM-UCC/Davidson algorithm utilizes classical computers to diagonalize Hsub and orthogonalized residual vectors by the Gram-Schmidt procedure. As discussed in the previous section, the computational complexity of two steps are O(L 3 ) for the diagonalization and O(2 n L 2 ) for the orthogonalization, where L and n represent the number of guess vectors and qubits, respectively. The variational implementation of qEOM-UCC/Davidson reduces the requirements for both quantum and classical resources. This is achieved by replacing the Gram-Schmidt step and the matrix element measurements step with the expectation value calculation of H. At each iteration, the Davidson algorithm grows the guess vector space and subsequently diagonalizes the H in the updated space. As per Eqs. ( ) and (27), the resulting solution is a linear combination of the guess vectors within the current  What is the step before subsequently diagonalizing H in the updated space in the variational implementation of qEOM-UCC/Davidson?",Growing the guess vector space,rag_qa
1337,"coupling reaction for model C is represented, along with the optimized geometric structures of these transition states, in Figure . The lowest energy barrier (13.6 kcal mol -1 ) was obtained for the proR C-C coupling transition state (TS1proR,C) while the energy barrier for the proS transition state (TS1proS,C) was higher (15.4 kcal mol -1 ). The transition are characterized by the presence of an imaginary frequencies i288 cm -1 and i273 cm -1 for TS1proR,C and TS1proS,C respectively. Furthermore, in the TS1proR,C transition state a hydrophobic interaction from M105 was observed with 3, while no such interaction of 3 was observed in TS1proS,C. The system then relaxed to the low energy state intermediates Int1proR,C and Int1proS,C, which are characterized in the local minima state by the presence of all real frequency values indicating stable structures. The Int1proR,C has lower energy (6.7 kcal mol -1 ) than the Int1proS,C configuration (9.8 kcal mol -1 ), which favours the proR configuration pathway over the proS pathway. This is consistent with the experimentally observed preference to produce the R enantiomer by SCP_Q111CBpy (Table ).Overall, the substrates' activation in FC alkylation mechanism with SCP_Q111BpyAla favours the formation of proS product over proR while with SCP_Q111CBpy favours proR product formation over proS. However, the products distribution was achieved via a competitive pathway, so a mixture of both enantiomers of the product is predicted, which agrees well with our experimental results. The larger difference in the relative energies for the SCP_Q111BpyAla TS intermediates matches the experimental observation of improved enantioselectivity when using SCP_Q111BpyAla as the catalyst over the use of SCP_Q111CBpyEngineering SCP_Q111BpyAla the most promising ArM (SCP_Q111BpyAla) forwards, we chose to use a structurebased alanine scanning approach to Which transition state, TS1proR,C or TS1proS,C, has a lower energy barrier?","The transition state TS1proR,C has a lower energy barrier compared to TS1proS,C.",rag_qa
1338,"IntroductionPhotochemical and photophysical reactions in transition-metal complexes occur when the compound is excited to higher-lying electronic states via light absorption. The complex can then experience a cascade of processes involving different electronic states connected through the motion of the molecules' nuclei. The participation of different electronic states introduces new flexibility to the system by opening up reaction pathways beyond the ones that are accessible in thermal ground-state chemistry. This flexibility then lays the foundation to the many application found in photochemistry , covering areas as diverse as catalysis, memory storage, energy storage, display and lighting technology, or medicine. While a blessing for applications, the flexibility is a challenge for the rational design of photoactive materials, as it needs to control not only the properties of the different electronic states but also the motion connecting them. The fast time scale on which photochemical reactions often occur not only further limits the influence that can exerted on them, but also increases the difficulty to study such reactions in experiment. These complications are felt especially when dealing with transition-metal a Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 19, 1090 Vienna, Austria; E-mail: jan.patrick.zobel@univie.ac.at † Electronic Supplementary Information (ESI) available: See DOI: 00.0000/00000000. complexes as compared to many organic photoactive compounds they typically posses a greater amount of electronic states at low energies, which can participate in the photochemical reactions, and are of larger size, carrying many more nuclear degrees of freedom. It Which has more electronic states at low energies and carries more nuclear degrees of freedom, transition-metal complexes or organic photoactive compounds?",Transition-metal complexes have more electronic states at low energies and carry more nuclear degrees of freedom than organic photoactive compounds.,rag_qa
1339,"structural study (M06-2X/6-31G with a polarizable continuum model for dichloromethane solvent) that shows non-planarity in the calculated ground state minimized structure of SOPS in solution (see Supporting Information, Figures and). Variance amongst the SOPS λmax (Soret and Q bands) is modest (Table ); the largest range can be seen in Q4, where the lowest (TPP-Si(OSi t BuMe2)2, 1c) and highest (TPP-Si(OSiPh3)2, 1i) λmax are Table  separated by 15 nm (618 and 633 nm, respectively). This absorption data demonstrates that the selection of a particular silyloxy cap can be used to control the structure of the porphyrin ring.The examined porphyrins were fluorescent in a dichloromethane solution (Table and Figure ). For 2 we observed a very strong emission band at 650 nm and a much smaller emission at 711 nm. This two-emission profile is typical of porphyrins, and is attributed to two tautomeric states. In toluene, 2 has the same λmax as in dichloromethane but emits relatively more intensely at 711 nm. This demonstrates that environmental effects (i.e. solvent) impact the population distribution of the two tautomers but not the energy of the individual HOMO-LUMO gaps. When the SOPS (1a-i) were excited at their respective Soret bands in solution, two emission signals were noted: one around 600 nm and another closer to 650 nm (Table and Figure ). The ~50 nm blue shift of the SOPS with respect to 2 corresponds to what is seen in fluorescent metalloporphyrins such as TPP-Zn. Interestingly, 3 fluoresces at three distinct λmax: 600, 650, and 711 nm. This finding suggests that compound 3 either Which has a higher λmax value, TPP-Si(OSi t BuMe2)2, 1c or TPP-Si(OSiPh3)2, 1i?","TPP-Si(OSiPh3)2, 1i has a higher λmax value than TPP-Si(OSi t BuMe2)2, 1c.",rag_qa
1340,"ligand.In order to understand the Ln 3+ sensitization mechanisms and the nature of the excited states in 1•2DMF and 2•2DMF, the S1 and T1 ligand energy levels were determined by PL measurements of 3, as well as the pure ligand in solution, at 65 K (see SI for further information). Compound 3 permits the determination of the T1 level because the lowest energy level of Gd 3+ (32200 cm -1 ) is well above the S1 and T1 levels of NH2-BDC (as confirmed below) and therefore only phosphorescence of the ligand can be observed.The singlet (S1) and triplet (T1) energy levels of the ligand were determined as the onsets of the fluorescence and phosphorescence spectra at about 405 nm (24700 cm -1 ) and 479 nm (20900 cm -1 ), respectively (see Figure and explanation within). The energy position of T1 with respect to the 5 DJ states of Ln 3+ is one of the most relevant factors to determine the lanthanide luminescence efficiency in coordination compounds is the energy of T1 with respect to the 5 DJ states of Ln 3+ . Previous studies have shown that for efficient room temperature Ln luminescence, the energy gap between the lowest T1 energy level and the emitting state of the lanthanide ion ΔE ( 3 ππ*-5 D0) should be larger than 2500 cm -1 . , To ensure a fast and irreversible energy transfer. If the offset energy is lower, a back-transfer from the Ln 3+ ion to the ligand may take place thus reducing the efficiency of the sensitized PL.The T1 of the ligand in 2 is located 3660 cm -1 above the 5 D0 state of Eu 3+ (17240cm -1 ) (see Figure for further details), which confirms that back-transfer is efficiently hindered at room temperature. Conversely, the energy gap between T1 and the emitting level of Tb 3+ ( 5 D4, 20430 cm -1 ) is 470 cm -1 , too small to block What happens if the offset energy between the T1 energy level of the ligand and the emitting state of the Ln 3+ ion is lower than 2500 cm-1?","A back-transfer from the Ln 3+ ion to the ligand may take place, thus reducing the efficiency of the sensitized photoluminescence.",rag_qa
1341,"for 5 min. Next, thermally polymerized PA gels with stiffness that are typically around 1.6  0.22 kPa (""soft"") and 45  1.6 kPa (""stiff"") were fabricated from an acrylamide (aqueous, 30% w/v) / 2% bisacrylamide w/v / distilled water prepolymer solution with concentrations of 4%/0.1%/95.9% (v/v) and 12%/0.4%/87.6% (v/v), respectively. What were fabricated from an acrylamide (aqueous, 30% w/v) / 2% bisacrylamide w/v / distilled water prepolymer solution with specific concentrations?",Thermally polymerized PA gels with stiffness,rag_qa
1342,"modified by C20 alkFA (referred to as enriched portion from here on). We then carried out quantitative proteomics in order to identify proteins that are acylated by C20 alkFA and compared their levels in control and necroptotic cells. Briefly, once the proteins were enriched on the neutravidin beads, beads were resuspended in detergent containing buffers and were then subjected to a surfactant-aided precipitation/on-bead digestion procedure modified from a recently published method (see Materials and Methods for details, Figure ). Derived tryptic peptides were analyzed by a welloptimized trapping nano LC-Orbitrap mass spectrometry system. Each sample was analyzed twice, once by Orbitrap (OT) and once by Ion Trap (OT) to allow accurate and sensitive peptide detection as well as cross validation of protein identification results. Proteomic quantification was accomplished by IonStar, an in-house developed MS1 ion current-based quantitative proteomics method (Figure , see Materials and methods for details) . As a result, a total of 1672 proteins were quantified with high precision and no missing data across samples in the same condition.The scatter plots in Figure show the correlation between the mean intensities (calculated by summing up the area under the curve of all peptides inferred to a protein) of different biological replicates of each protein detected in control and necroptotic cells (Figure ). Based on the strong correlation between OT and IT dataset (R 2 >0.99 for control and necroptotic samples), we concluded that our measurements reflect biological rather than technical variation. with endogenous C20:0 FA or C20:0 alkFA for 3h to account for non-specific and specific interactions respectively. What is the step after proteins were enriched on neutravidin beads in the proteomics analysis process?",Beads were resuspended in detergent containing buffers.,rag_qa
1343,"ConclusionHeterostructural alloys of wurtzite AlN and rocksalt M N are promising materials for a host of applications, including optoelectronic, ferroelectric, and neutron detection, among others.A fundamental understanding of the thermodynamics of alloy stability, phase transition, and solubility of M cations is, therefore, central to designing and optimizing Al 1-x M x N alloys. We have performed a joint computational and experimental study on the incorporation of Gd 3+ into AlN, creating a heterostructural alloy Al 1-x Gd x N between rocksalt GdN and wurtzite AlN. First-principles calculations using density functional theory in conjunction with SQS supercells reveal that the critical composition for a wurtzite to rocksalt phase transition is x c = 0.82. The calculated mixing free energy indicates that at equilibrium conditions and at temperatures below 1000 K, there is a large miscibility gap and only a few percent of Gd can be incorporated in AlN. Higher (effective) temperatures that can be accessed with non-equilibrium growth methods will enable higher Gd incorporation. By exploiting these non-equilibrium growth conditions experimentally via combinatorial RF co-sputtering, we have achieved significantly higher Gd concentrations in the wurtzite phase (x ≈ 0.25) than in previous thin film syntheses and therefore significantly expanded the range of alloys in this new materials system. Future growth optimization may be able to further increase the range of Gd that can be incorporated into AlN. Expanding our computational analysis to Pr 3+ and Tb 3+ , which show similar behavior to Gd 3+ , and comparing ionic size effects with electronegativity for all the cations that have been considered for substitution into AlN allows us to develop design rules for Al 1-x M x N alloys. We find that increased ionicity of the M -N bond aids in the substitution of larger M cations into wurtzite AlN, in which the Why do non-equilibrium growth methods enable higher Gd incorporation into AlN?","Non-equilibrium growth methods enable higher Gd incorporation into AlN because they can access higher effective temperatures, which are necessary for achieving higher concentrations of Gd in the alloy.",rag_qa
1344,"of further techniques and in-house methods. For complete information about the modules available in RamanSPy, refer to the documentation at https://ramanspy.readthedocs.io. b, An example workflow use case in RamanSPy: Raman data is loaded, preprocessed and analysed in a few lines of code.cross-platform analyses. Secondly, RamanSPy addresses challenges in data preprocessing by facilitating the compilation of reproducible pipelines to streamline and automatise preprocessing protocols. Thirdly, RamanSPy helps bridge the gap between RS data and state-of-the-art AI technologies within the extensive machine learning (ML) ecosystem in Python. Complemented by direct access to Raman datasets, preprocessing protocols and performance metrics, this provides the foundation for AI model development and benchmarking.The codebase of RamanSPy is hosted at https://github.com/ barahona-research-group/RamanSPy with extended documentation (https://ramanspy.readthedocs.io), which includes tutorials and example applications, and details about the real-world research applications presented in this paper. For complete information about what, refer to the documentation at https://ramanspy.readthedocs.io?",the modules available in RamanSPy,rag_qa
1345," Alternatively, metabolic labeling of native phospholipids has also been leveraged for expansion of membranes using click-ExM, which anchors lipids to the hydrogel network through a biotin-streptavidin conjugation. Notably, these methods require at least mild permeabilization of the membrane, which can compromise its integrity and potentially alter its structure, to ensure a uniform distribution of ExM reagents and isotropic expansion of samples.We were motivated by a desire to visualize lipids using ExM with molecular detail while preserving the structural integrity of the membranes. Here, we present an approach involving metabolic labeling of natural phospholipids, a trifunctional fluorophore for the tagging and tethering of lipids to the hydrogel, and membrane-permeable expansion reagents (Figure ). This method, termed Lipid Expansion Microscopy (LExM), allows for the tunable and isotropic expansion of membranes through direct anchoring of phospholipids into the polymer network without permeabilization. We demonstrate that LExM is a general method for the expansion of metabolically labeled lipids to enable super-resolution imaging of organelle membranes, and we apply LExM to visualize sub-diffraction scale invaginations of the nuclear membrane and their membrane-bound cytoplasmic contents. To incorporate phospholipids directly into the hydrogel network, we designed and prepared trifunctional LExM reagent 1 (Figure ), which is equipped with (i) an azido group for tagging alkyne-labeled biomolecules via Cu-catalyzed azide-alkyne cycloaddition (CuAAC), (ii) a BODIPY fluorophore for imaging pre-and post-LExM, and (iii) a methacrylamide polymerizable unit for direct Why do certain methods for expanding membranes require at least mild permeabilization, and what are the potential consequences of this permeabilization?","These methods require at least mild permeabilization of the membrane to ensure a uniform distribution of Expansion Microscopy (ExM) reagents and isotropic expansion of samples. However, this permeabilization can compromise the membrane's integrity and potentially alter its structure.",rag_qa
1346,"(a). During periods of low areal current density, both the anode and the cathode show relatively low acoustic activity indicating low bubble formation, corroborating the data obtained in the voltage fluctuation measurements. However, when the current density is increased above the 200-300 mA cm-2   Figure 7 .7Figure 7. (a) The acoustic hit rate for both the anode and cathode at varying areal current densities. (b) the evolution of the cumulative energy across the course of the test for both the anode and cathode. Replication at University College London (UCL), of the Performance of the Capillary-Fed Electrolysis Cell, as reported in Nature Communications 2022, 13, 1304 (DOI: 10.1038/s41467-022-28953-x) by the University of Wollongong (UOW) For acoustic emission testing carried out at University College London (UCL) a different setup (as detailed in Section 2.2 of the manuscript) was utilised. In order to ensure that the data obtained from these tests was valid and matched data recorded at the University of Wollongong (UOW), previously reported experiments were repeated and the data compared. Figure SI 1 (a) shows a polarization curve obtained from the cell operating at 80 o C following the procedures outlined in Ref [1]. Figure SI 1 (b) shows a comparison of the data obtained in this work (measured at UCL) with the data reported previously in Ref [1]. The test was repeated at 85 o C with the results shown in Figure SI 2. How does the acoustic activity of the anode compare to that of the cathode when the current density is increased above 200-300 mA cm-2?",The acoustic activity of both the anode and cathode increases similarly when the current density is increased above 200-300 mA cm-2.,rag_qa
1347,"Fig. 7 :7Fig. 7: Joint probability distributions in (r HB , θHB) that characterize the hydrogen bond environment around I -(aq) and SCN -(aq) in periodic slab simulations: (a) I -in the bulk (interior) region of the (b) I -in the interfacial region, (c) SCN -in the bulk region, and (d) SCN -in the interfacial region. Unlike the data in Table2and Fig.6, which are averages over all of the ion-water hydrogen bonds in a given snapshot (affording values denoted rHB and θHB), these two-dimensional histograms include all of the ion-water hydrogen bonds, without averaging. The partition between bulk and interfacial regions of the periodic slab is defined by the criterion GDS -3 Å. Why do the two-dimensional histograms include all of the ion-water hydrogen bonds without averaging?",The two-dimensional histograms include all of the ion-water hydrogen bonds without averaging to provide a detailed characterization of the hydrogen bond environment around I-(aq) and SCN-(aq) in different regions of the periodic slab.,rag_qa
1348,"Non-adiabatic dynamicsWe initiate the dynamics on the excited electronic state with an initial vibrational state slightly shifted to the right of the equilibrium posint. The surprisal is propagated on a basis of 20 vibrational functions per electronic state and in addition we compute two approximations where the surprisal is expanded using only a dominant set of constraints. The approximate computations use a minimal and a slightly larger basis of operators as identified in table . We captures such subtle features as the oscillation of the electronic coherence due to the slow vibrational motion, period of 35 fs, Fig. ). The out of phase motion of the population of the excited state and the coherence is to be expected because the maximal coherence is when the population of the excited state is maximally depleted. A minimal set for the electronic degrees of freedomThroughout we have taken note that many operators on the vibrational states, e.g., , do not have a significant weight as measured by their conjugate Lagrange multiplier (or, strictly speaking by their contribution to lowering the entropy, meaning their conjugate Lagrange multiplier times their expectation value). The same is actually the case also for the operators in  Why does using a minimal and slightly larger basis of operators allow for the capturing of subtle features such as the oscillation of electronic coherence?",Using a minimal and slightly larger basis of operators allows for the capturing of subtle features such as the oscillation of electronic coherence due to the enhanced resolution and specificity in modeling the interactions and dynamics between electronic and vibrational states.,rag_qa
1349,"Porosity and Surface AreaThe porosity and surface area of the materials were assessed by calculations derived from N2 and Ar adsorption-desorption isotherms at 77.4 and 87.3 K, respectively, using a 3Flex equipment (Micromeritics). For the measurements, the relative pressure range went from 1.82×10 -5 to 0.998. Equilibration intervals of 10 s were employed. Isotherms were recorded twice in independent experiments. Before measurements, the materials were degassed at a temperature of 110 °C under vacuum for 12 h. The vacuum pressure reached after the latter procedure was ca. 0.05 mbar. Surface area calculations were performed using the methods based on the χ and BET theories . The latter was applied for comparison purposes and considering the consistency criteria proposed by Rouquerol et al. , according to our previous work (see Table ). The methods and advantages of using the χ-theory based method were discussed in a previous contribution . Microporous pore size distributions were calculated with Non-Local Density Functional Theory (NLDFT) routines assuming cylindrical pores. A regularization factor of 0.0316 was employed. Mesoporous pore size distributions were calculated by the Barret-Joyner-Halenda (BJH) method . The calculation routines for these procedures were provided in the MicroActive software of the instrument. What is the step before measuring using adsorption-desorption isotherms in the process of assessing porosity and surface area of materials?",Degassing the materials at a temperature of 110 °C under vacuum for 12 hours.,rag_qa
1350,"HYSCORE (Hyperfine sub-level correlation) MeasurementsThe HYSCORE spectra were recorded with a four-pulse sequence, p/2-t-p/2-t 1 -p-t 2 -p/2echo, 8 with pulses p/2 and p of 16 and 32 ns, respectively, and fixed t (130, 200 or 400 ns).Times t 1 and t 2 were varied from 100 to 5200 ns in increments of 20 ns. 256 data points were collected in both dimensions. A four-step phase-cycle procedure was used to eliminate unwanted echo contributions. Fourier transformation of the data in both directions yielded 2D (u 1 ,u 2 ) spectra (Figs. 3a,c and S25-26) in which the nuclear cross-peaks (i.e. peaks that correlate nuclear frequencies from opposite spin-manifolds) of the 1 H and C nuclei appeared in the (+,+) quadrant of the (u 1 ,u 2 ) map, at separations equivalent with the corresponding hyperfine coupling frequencies (weak coupling regime: 2Iu n I>IAI). The contour lineshape of the cross peaks, and their displacement from the anti-diagonal about the nuclear Larmor frequency (u n ), relate to the magnitude and anisotropy of the hyperfine couplings, and thus analysis of the HYSCORE spectra allows to determine such parameters. Spectra modelling with EasySpin 7 has assumed that the total hyperfine coupling matrix (A) for a given C nucleus n is determined by the spin density at nucleus n (A Cn ), and the point dipole (through space)interactions with spin density at other atoms k (A dip ), according to the equation:A = A Cn + A dip . 10A Cn relates directly to the covalency. A dip is given by Equation ( ): )A BCD = E F GHI J K J L M N N O P.R S R S .T U V (P.T U V W X Y (Equationwhere g and g n 1 are the electron and nuclear g (3x3) matrices (g n is a scalar; 1 is the unit What were the durations of pulses p/2 and p in the HYSCORE spectra recording?",16 and 32 nanoseconds,rag_qa
1351,"ConclusionIn summary, we have successfully obtained a carbazole-based sp 2 carbon COF nanosheet, JUC-557nanosheet, with a thickness about 2.5 nm by exfoliating the corresponding pristine bulk powder. Owing to the synergistic effect of the AIE-molecular rotors (PE) and ACQ-based chromophore units (carbazole), JUC-557-nanosheet demonstrates high absolute quantum yields (up to 23.0%) in both solid-state and solution. Also, electron-rich carbazole and electron-deficient cyan are uniformly distributed and exposed on the channel wall, rendering efficient combining with the analytes for detection. Therefore, JUC-557nanosheet as a sensitive fluorescence sensor exhibits an excellent molecular recognition toward the essential element in the human body (Fe 3+ with K a of 1.98  10 4 M -1 and LOD of 706 ppb), radioactive contaminant (I 2 with K a of 2.10  10 5 M -1 and LOD of 302 ppb), explosive (TNT with K a of 4.38  10 5 M -1 and LOD of 129 ppb), and especially toxic nitro-compounds (such as NB with K a of 6.18  10 6 M -1 and LOD of 5 ppb), which is far superior to previous fluorescence detection materials, including COFs, MOFs, POPs, small molecule probes, and inorganics. Due to its high chemical stability, JUC-557nanosheet exhibits a good luminescence and sensitive molecule recognition even under extreme conditions, such as in strong acid with pH = 1 or strong base with pH = 14. Moreover, JUC-557-nanosheet can be assembled into visual detection equipment, allowing easy optical trace detection of various analytes. Finally, the molecular recognition mechanism was investigated by a combined theoretical and experimental studies, including TRPL measurements, UV-vis absorption spectroscopy, and DFT calculations. Our study thus promotes the development of stable fluorescence COF nanosheets as novel versatile sensing platforms that could be integrated with electronic devices for environment monitoring. What happens to the luminescence and molecule recognition capabilities of JUC-557nanosheet when exposed to a strong acid with pH 1?",JUC-557nanosheet exhibits good luminescence and sensitive molecule recognition even under extreme conditions such as in strong acid with pH 1.,rag_qa
1352,"type=""bibr"" target=""#b19"">[20] Interestingly, it has been found that the rate coefficients of R1, denoted hereafter as k1 (in the unit of cm 3 molecule -1 s -1 if not specified otherwise), show a minimum around 700-800 K. Further, the effect of pressure on k1 is significant at low temperatures, but vanishes at temperatures above 600 K.The aforementioned unique temperature-and pressure-dependent behaviors are related to the properties of R1 potential energy surface (PES), which governs the reaction mechanism, kinetics, and dynamics. Indeed, there exists a relatively stable intermediate between the two HO2 radicals, namely the H2O4 intermediate (the HO2 radical dimer) on the triplet state surface, whose energetics and spectroscopic characterization have also been scrutinized extensively by theory and experiment. As shown in Figure , our calculations show that another high-energy pathway via H2OO + O2 leads to the same products H2O2 + O2. To the best of our knowledge, it is the first time that this reaction path is reported. All these features make the PES of R1 complicated. There is no PES for the title reaction, which limits our understanding for its kinetics and dynamics.The PES, as a central role in physical chemistry, governs the nuclear dynamics that is related to molecular spectroscopy, energy transfer, chemical reactivity, and many other properties. Thanks to the advance in computing power and quantum chemistry, it Around what temperatures do the rate coefficients of R1 show a minimum?",700-800 K,rag_qa
1353,"Digging out the molecular connections between the active site of human lysosomal alpha-mannosidase and its pathophysiology Human lysosomal alpha-mannosidase (hLAMAN) is a paradigmatic example of how few missense mutations can critically affect normal catabolism in the lysosome and cause the severe condition named alphamannosidosis. Here we have made use of computational chemistry methods to unveil the molecular basis of 4 missense mutations in hLAMAN with pathological consequences. We have simulated for the first time the all-atom catalytic reaction mechanism of hLAMAN by means of quantum mechanics/molecular mechanics metadynamics.Second, we show how the catalytically inactive variant D74E presents a significant increase of the free energy barrier. Third, we have identified that the D159N and E402K mutations are connected with the active site movement. What severe condition is caused by few missense mutations critically affecting normal catabolism in the lysosome?",Alphamannosidosis,rag_qa
1354,"type=""bibr"" target=""#b7"">8,  the fluorescence lifetime of TIPS-Pn was 13.3 ns in air-equilibrated toluene and 22 ns in degassed toluene. The anhydrous samples here should have little oxygen present, which is consistent with the 18 ns lifetime measured for TIPS-Pn here being towards the higher end of the previously reported lifetimes.The 8 mM TIPS-Pn TA spectra (Fig. )) show predominantly the same spectral features as the dilute sample, but with the addition of a peak at 504 nm that forms over the 8 ns window.The singlet features decrease in amplitude concurrent with the formation of this peak, as shown in Fig. 1(d). This additional peak is consistent with the ESA of a TIPS-Pn triplet exciton. ISC is a unimolecular process, and so it should cause the same amount of triplet formation at 0.05 mM as at 8 mM. Given negligible triplet formation was observed at 0.05 mM, the triplet formation observed at 8 mM must be due to SF. TA gives no indication of spin coherence, and so potentially the 504 nm peak could be assigned to the 1 (T...T) state. However, since this state behaves spectroscopically the same as free triplets, for simplicity we refer to it as the T 1 state.The TA spectra of dilute and concentrated TIPS-Tn exhibit differences that are similar to those in TIPS-Pn. Figure (a) shows that for the 0.05 mM sample there is a GSB at 537 nm, a SE signal at 584 nm, and ESA over the full visible range, with the most prominent peak at 477 nm.These signals are consistent with those of TIPS-Tn S 1 excitons measured previously. As with TIPS-Pn, Why is the fluorescence lifetime of TIPS-Pn longer in degassed toluene compared to air-equilibrated toluene?","The fluorescence lifetime of TIPS-Pn is longer in degassed toluene because the absence of oxygen in the anhydrous, degassed environment leads to less quenching of the fluorescence, resulting in a longer lifetime.",rag_qa
1355,"analog of the coding theorem is by ˆÎ lnr = -Schumacher. It provides a basis for the quantum mechanical applications of information theory.How can one determine the state of the system leading to events that are most probable and therefore reproducible by repeated experiments? The maximal entropy approach seeks to reconstruct the density matrix of the system in its most probable state in a situation of incomplete knowledge, when only partial information about the system is available. The commonly discussed scenario is when we know N mean values for a set of operators typically called the constraints. In general this set of expectation values is not sufficient to uniquely determine the state. Among all density operators that are consistent with the given mean values of the constraints we select the one (unique) density of whose entropy is maximal.This density operator is represented as an exponential function of those operators whose mean values are given. For this density matrix, the surprisal is a linear function of the operators that are the constraints with coefficients that are the Lagrange multipliers that arise in seeking a maximum of the entropy subject to constraints. The linearity of the surprisal as a function of the constraints is especially convenient when the operators do not commute and an exponential form in the operators calls for special handling, e.g., Ref. 22.An established route for the computation of the dynamical evolution of the surprisal is via an algebraic procedure for the dynamics of the constraints in the Heisenberg picture. The equations of motion for the constraints are derived using their commutation relation with the Hamiltonian and can be solved analytically if the set of What is the step before solving these equations analytically in the computation of the dynamical evolution of the surprisal?",Deriving equations of motion for the constraints using their commutation relation with the Hamiltonian,rag_qa
1356,"Lewis Acid Mediated Coupling of Silyloxyallylsilanes and Ortholactones: A Convergent, Fragment-Coupling Approach to Functionalized Spiroketals A convergent, fragment-based coupling approach to the formation of spiroketals has been developed. This approach combines the spiroketal forming step with a fragment coupling utilizing ortholactones as double electrophiles with silyloxyallylsilanes. We also discoved a rapid and regioselective isomerization of the exocyclic sprioketals to their endo-cyclic forms.Spiroketals are an important functional group in many natural products that possess potent medicinal properties. 1 As a result, they have increasingly become targets of interest by the pharmaceutical industry, 2 with ivermectin, 3 and tofogliflozin licensed as therapeutics (Scheme 1A). In many cases, the barrier to advancing the clinical development of complex spirocyclic natural products, such as the spongistatins, 5 is the availability of compound from either natural or synthetic sources. As a result, new modular and convergent methods for spiroketal formations are needed. Many of the commonly utilized methods for spiroketal synthesis rely on generating a linear molecule containing two pendent alcohols with a central ketone, dithiane, or surrogate, followed by cyclization to form the ketal moiety (Scheme 1B). 1e-f,7 While these methods are competent methods to synthesize these molecules, they can lead to long linear-step counts and problems diversifying the structure. Notable developments for the convergent synthesis of spiroketals include anion relay approaches, 8 π-Lewis acidic cyclization of dihydroxyalkynes using gold catalysis, 9 Ferrier-C-H oxidation sequences, 10 chiral Why was a new convergent, fragment-based coupling approach to the formation of spiroketals developed?","A new convergent, fragment-based coupling approach to the formation of spiroketals was developed because many of the commonly utilized methods for spiroketal synthesis can lead to long linear-step counts and problems diversifying the structure.",rag_qa
1357,"in the R statistical computing environment, along with a variety of R packages , using approaches standard to the network Hamiltonian methodology . The R script used to calculate fibril fraction for the present work (fibril_assay.R -to be made available on GitHub upon peer reviewed publication) was constructed with the goal of rewarding parameters that produce longer fibrils, thus fibrillar nodes that belong to the interior of a an amyloid fibril structure are prioritized over fibrillar nodes on the ends. Although this stringent metric can lead to a slight undercounting of fibrillar nodes (e.g. the .25 fibril fraction in Figure ), the strategy was deemed fit-for-purpose given the success of the genetic algorithm in optimizing for models of high fibril fraction. Also important in the creation of a genetic algorithm is the definition of how the exchange of genes, i.e. breeding, is carried out. In the present case, intuition gained from studying the stability of graph structures under a particular parameterization of an ERGM was leveraged . Specifically, it was observed that higher fibril fractionproducing parameters are often found within the convex hull of less successful parameters . Building on this observation, a breeding process was created for the present work whereby child parameters are created by first connecting all possible breeding pairs with an Why was the R script designed to prioritize fibrillar nodes that belong to the interior of an amyloid fibril structure over fibrillar nodes on the ends?","The R script was designed to prioritize interior fibrillar nodes over those on the ends to reward parameters that produce longer fibrils. This approach, although it might lead to a slight undercounting of fibrillar nodes, was deemed fit-for-purpose given the success of the genetic algorithm in optimizing for models of high fibril fraction.",rag_qa
1358,"lower relative pressures; ca. 0.4-0.42 and ca. 0.49-0.44 for argon at 87.3K and nitrogen at 77.4K, respectively; see arrow 2 in Figures and. The morphology of the mesopores can be correlated with the shape of the hysteresis loop of the isotherm. Indeed, materials presenting pore blocking effects are characterized by having pores interconnected through channels with a medium size; while materials that exhibit cavitation have narrow channels that interconnect their pores, see Figure . These channels are known as bottlenecks. Thus, the cavitation phenomena is an indication of a weak connection between pores . A schematization of these systems is shown in the insets of Figures and. Wu et al. reported that the use of acetic acid as the modulator in the synthesis of Zr based UiO-66 MOFs. The porosity of the materials synthesized by these authors was evaluated by N2 physisorption. Though the authors showed evidence for the formation of mesopores, unfortunately, their N2 physisorption results limited themselves to the adsorption branch of the isotherms hence preventing a qualitative assessment of the hysteresis loops. The authors ascribed the formation of mesopores to a lower connection between zirconium nodes that propitiated their formation, nonetheless. On the other hand, Liang et al. 14 reported the synthesis of a series of Zr-BTC MOFs whose porosity was modified by changing the chain length of the modulator by using formic, acetic, and propionic acid. However, these authors did not make any reference to the formation of mesopores for their materials. Finally, Furukawa et al. reported a type I isotherm; i.e., no mesopores were found, Which gas, argon or nitrogen, exhibits lower relative pressures at the temperatures mentioned?",Argon exhibits lower relative pressures compared to nitrogen at the specified temperatures.,rag_qa
1359,"SDAC simulation with transition forces does not vanish until about 6.3 ps. The deviation of the ξ full curve from the Tersoff/ZBL curve is consequently not as much as other AC and SDAC curves after 0.1 ps. This is not an advantage, however, since other aspects of the dynamics (such as v max ) become worse.The number of defects stabilizes as the system cools down to 300 K at about 10 ps. For SDAC with/without transition forces, the numbers of defects left at 10 ps are either in between that of the SW and the Tersoff/ZBL potentials or very close to that of the SW potential. For AC simulations, however, the numbers of defects left at 10 ps are much less. This demonstrates the deficiency of the AC method in the simulation of DD generation. The AC method can only partition the system according to geometrical criteria. With the AC method, the collision of atoms is treated with the higher-level method only after atoms are very close to each other, and is treated with the lowerlevel method when atoms are not close enough (Fig. ), so the description of the collision process is inconsistent. This affects the geometries of the defect clusters and leads to the much faster healing of damage. The entire collision process is described consistently by the higher-level method in SDAC simulations, and the resulting annealing behaviors in Fig. are more reasonable.Fig. shows the geometries of the amorphous disordered regions in the simulations at 0.15 ps and at 10 ps. The sizes of the amorphous regions are characterized by the radius of gyration ( dR in Fig. ), which is defined asdR = 1 N am disordered ∑ α | r α -r cm | 2 ,(20)with r cm = 1 N am ∑ disordered α r α . dx , dy , and dz are defined similarly. At what temperature does the number of defects stabilize as the system cools down?",300 K,rag_qa
1360,"100% asymptotic exchange are not appropriate for neutrally-charged periodic structures (since they neglect electron screening effects), and (2) the B3LYP-D functional has been shown to mimic screening effects (due to a fortuitous cancellation of errors) to give reasonable bandgaps for periodic structures. The B3LYP functional gives weaker binding energies than the CCSD(T) benchmarks, and prior work by Zhang et al. suggested that this under-binding becomes more pronounced with increasing molecular size. As such, B3LYP will incur significant errors for the large periodic strands, as we demonstrate in the next section. Based on these benchmark calculations, the B3LYP-D functional most closely matches the CCSD(T) results, particularly for the van-der-Waalsstacked monomers. In contrast, both the BLYP and B3LYP functionals produce geometries that are highly distorted in which the individual Watson-Crick base pairs are not even aligned in the same plane. A frequency analysis can give further information on structural stability; however, geometry optimizations of these large, periodic systems were already computationally expensive (requiring hundreds of thousands of CPU hours), and frequency calculations were out of reach for these structures. For this reason, we only present the structures in Figure , which clearly depict the base pairs to be misaligned with each other to depict the distortions/instabilities in these structures. The structural deformations in these periodic strands are fully consistent with the benchmark calculations described in the previous section. In particular, our benchmark calculations on individual nucleotides showed that only LDA and B3LYP-D predict stable A-T and C-G stacks/Watson-Crick pairs in comparison to the CCSD(T) benchmarks. In How well does the B3LYP functional compare to the CCSD(T) benchmarks for van-der-Waals stacked monomers?",The B3LYP functional gives weaker binding energies than the CCSD(T) benchmarks.,rag_qa
1361,"have shown that for the title reaction, CCSD(T) method may easily run into convergence issues or predict a wrong-state energy, particularly for regions of multireference nature, as found also in another important reaction in combustion and atmosphere, OH + HO2 → H2O + O2. The newly proposed Δ-machine learning approach is efficient to obtain high-level energies for a large number of points.Indeed, the newly proposed approach is, to some extent, similar to the composite approach proposed and developed by Pople and other pioneering theorists. The chemical accuracy can be efficiently reached at the computationally cost of combinations of these models. Briefly, the target high-level energy can be obtained by adding various corrections, which were crafted to determine efficiently,1 2 1 HL LL IL LL IL IL HL IL i E E E E E - - - = +  +  + + (2)with LL for low level, ILi for the intermediate level i, and HL for target high level. Given an appropriate low-level calculation, the problem then becomes how to determine accurate and efficient estimation for ΔEs. Consequently, one can determine the energies for a large number of configurations efficiently within the hierarchy scheme. Further, one can improve previous PESs by adding more and more corrections gradually, which is invaluable for the science community of developing PESs and related fields.However, how to efficiently sample points from the low-level dataset is a key issue, as the computational cost is directly determined by the sampling size. Therefore, we propose in this work an NN-based Δ-machine learning approach for developing full-dimensional accurate PES. Taking advantage of the uncertainty of the NN potentials, we can efficiently select points from the lowlevel dataset. To test Which method is more efficient in obtaining high-level energies for a large number of points, the CCSD(T) method or the Δ-machine learning approach?",The Δ-machine learning approach is more efficient than the CCSD(T) method in obtaining high-level energies for a large number of points.,rag_qa
1362,"of projections to be measured in the residual vector calculations of Eq. ( ) (and individual projection should be done with multiple quantum measurements). For example, in the singles and doubles subspace the number of projections is 26. This number increases to 35 once the quadruple excitations are included. However, quantum measurements processes can be executed in parallel, as shown in the flowcharts in Figs. and. As long as the QC scaling for the projection is not that burdensome, it is huge advantage. What is the number of projections in the singles and doubles subspace?",26,rag_qa
1363,"Results and discussionFor the preparation of tris(trifluoromethyl)copper, oxidation of ""CuCF3"" with in situ formed oxidant and trifluoromethyl radical source AgCF3 was attempted. Thus, stirring the suspension of copper(I) iodide in DMF in the presence of excess TMSCF3 and silver(I) fluoride afforded a mixture containing a new product (57% 19 F NMR yield) with two magnetically inequivalent trifluoromethyl groups in 1:2 ratio and traces of [Cu(CF3)4] -by-product. Isolation of the new species was performed by aqueous workup, extraction with dichloromethane, followed by recrystallization at -20 °C to give yellow crystals (Scheme 2). Despite the straightforward preparation of DMF-ligated Cu(CF3)3, attempts to run this reaction in MeCN only afforded [Cu(CF3)4] -, while no formation of Cu(III) species was observed in DMSO, HMPA, and 1,3-dimethyl-2-imidazolinone. On the contrary, Cu(CF3)3 adducts formation was observed in Nmethylpyrrolidone (NMP) and N,N-dimethylacetamide (DMA), which afforded the adducts in 48 and 13% 19 F NMR yields respectively. However, they were found to be unstable and decomposition occurred during attempted complex purification.Thus, we hypothesized about alternative approaches to weakly ligated Cu(CF3)3 coordinated with other solvents. Taking inspiration from the original Grushin's report where (bpy)Cu(CF3)3 was synthesized in moderate yield from [Cu(CF3)4] -by heating with 2 equiv. of bpy ligand in acetic acid at 90 °C, we attempted the cleavage of quite readily available cuprate salt 2 with strong Bronsted acids in coordinating solvent under mild conditions (Table ).The initial attempt to obtain Cu(CF3)3 adducts by the treatment of tetra(trifluoromethyl)cuprate(III) 2 with saturated aqueous hydrochloric acid (entry 1) was unsuccessful. However, switching to sulfuric What is the step before isolation by aqueous workup in the isolation of the new species?",Stirring the suspension of copper(I) iodide in DMF in the presence of excess TMSCF3 and silver(I) fluoride.,rag_qa
1364,"to the best of our knowledge, in all modeling studies performed to date the acid proton is always bonded to an oxygen atombelonging either to the TiO 2 surface or to the adsorbate: hence it should be detectable, at least in principle, via vibrational spectroscopy in the O-H stretching region. Why should the acid proton be detectable via vibrational spectroscopy in the O-H stretching region in modeling studies?","The acid proton should be detectable via vibrational spectroscopy in the O-H stretching region because, in all modeling studies to date, it is always bonded to an oxygen atom, which belongs either to the TiO2 surface or to the adsorbate.",rag_qa
1365,"Chasing experimental accuracy with wavefunction theoryThe MP2+δ(T) recipe contains a Hartree-Fock component calculated from a [3,4,5]-ζ extrapolation.The correlation energy is calculated from two components: a second-order Møller-Plesset component calculated in an extrapolated [4,5]-ζ basis, and a higher-order correlation correction obtained from a difference in CCSD(T) and MP2 energies in an extrapolated [3,4]-ζ basis.The Hartree-Fock component is likely to be converged to the complete basis set limit. The convergence of the correlation energy is not so certain, and can be improved in three ways: i) by calculating correlation at a higher level of theory, ii) by using a larger basis set or adding diffuse and/or midpoint functions, or iii) by correlating all electrons in the calculation. Higher level correlation in dispersiondominated complexes of similar interaction energies was studied by Řezač and Hobza: the CCSDT(Q) correction to a CCSD(T) energy accounts for only 1-3% of the interaction energy. Due to the enormous computational cost of CCSDT(Q) calculations, we currently cannot investigate higher order effects on this system. Basis set incompleteness at the CCSD(T)/ [3,4]-ζ level is about ∼50 mÅ in the very weakly bound Ar• • •Ar complex, and decreases to ∼5 mÅ for a more strongly bound complex, such as NH 3 • •HF. The effect of increasing basis set size in the δ(T) component of the MP2+δ(T) recipe is shown in Fig. , in the left panel. Note that the O=C••S angle in the r (2) m structure ( ) is adjusted here by assuming the OCS monomer is linear. With increasing basis set size ( ), the intermonomer distance hardly changes, and the main difference is in the O=C••Xe angle. This further confirms that the structure is likely How does the basis set incompleteness of the Ar•••Ar complex compare to that of the NH3••HF complex?",The basis set incompleteness is greater in the Ar•••Ar complex than in the NH3••HF complex.,rag_qa
1366,"Statistical analysis:The data of statistical analysis was performed by Origin software. Significance between the two groups was determined by t-test. All mean ± standard deviation was indicated by the error bars.Fig 1 .1Fig 1. a) The massive use of antibiotic in aquaculture results in antibiotic contamination in the environment, antimicrobial resistance and antimicrobial selective pressure. b) Maximum concentration of antibiotic residues in surface water of various countries. c) Biodegradable peptide polymers as alternatives to antibiotics by displaying potent antibacterial activity in vitro and in vivo, low susceptibility to induce drug resistance and antimicrobial selective pressure. Fig 2c andFig S9-13). By modifying the C-terminus of peptide polymers with tert-butyl benzylamine and analyzing with nuclear magnetic resonance (NMR), we further determined the DP (similar to the result from GPC analysis) and the ratio of lysine to serine in the final peptide polymers (Fig 2b, 2d and Fig S3-7). By what was the significance between the two groups determined?",t-test,rag_qa
1367,"Torsional Parameter FittingThe final backbone torsional parameters and associated errors in the recreation of the QM energy scans are given in Section S3.2 of the Supporting Information. For the alanine and glycine scans, the error for the QUBE force field evaluated using eq 5 is 1.25 kcal/mol compared to 0.93 kcal/mol for OPLS-AA/M, which is a reasonable level of agreement. For proline and serine, the errors remain comparable to OPLS-AA/M.For the sidechain torsional parameters (Section S3.3), the mean error in the recreation of the QM potential energy scans for the QUBE force field is 1.29 kcal/mol, compared to 1.12 kcal/mol for OPLS-AA/M. Particularly high errors occur for both the χ 1 and χ 2 glutamic acid scans, and the glutamine χ 2 scan. For glutamic acid, the error is also high for the OPLS-AA/M force field parameters, but the rotamer populations remained close to the experimental data, and this may be due to a problem with the functional form used in classical force fields. The OPLS-AA/M error in the potential energy scan for glutamine is roughly half that of the QUBE force field. However, as we will show, the accuracy of the glutamine dipeptide MD simulations is good, and so no further refinement was made to the sidechain torsional parameters in this work.Although a low error in the reproduction of the QM potential energy surface is clearly the desired result, this does not necessarily correspond to accurate non-bonded force field parameters. The degree to which torsional parameters can improve the fit between MM and QM scans depends not only on the accuracy of the non-bonded, and bond and angle, parameters, but also on the shape of the energy difference between the QM and MM scans.The functional form used in classical MM force fields is very restrictive. However, the energy difference between the QM and MM energy scans must be For which amino acids is the error for the QUBE force field evaluated using eq 5 1.25 kcal/mol compared to 0.93 kcal/mol for OPLS-AA/M?",Alanine and glycine,rag_qa
1368,"DetectionThe influence of pulse length, coupling frequency distributions, and spectral linewidths on the traces recorded by pump-detect block are well studied in the context of dipolar spectroscopy. While these affect the form factor of the time traces, we do not need to consider them here as all DEERATom traces were recorded with the same pulse parameters and so will be affected equally. Thus for high fidelity readout the pump-detect block must be equally sensitive to in-and anti-phase coherences. This is conveniently demonstrated by simulating traces for which the initial state is either a pure in-or anti-phase coherence on the detection spin, using the ""single molecule"" model from previous simulations (Figure ). From this we conclude that the pump-detect block is an effective way to measure the expectation values of both in-and anti-phase coherences.  Why is the pump-detect block considered an effective way to measure the expectation values of both in-and anti-phase coherences?","The pump-detect block is considered effective because it is equally sensitive to in-and anti-phase coherences, as demonstrated by simulating traces for which the initial state is either a pure in-or anti-phase coherence on the detection spin.",rag_qa
1369,"ConclusionsOur study showed a comprehensive screening and method development strategy for the SFC separation of the selected molecular glass mixture, followed by studying the various chromatographic parameters under isocratic conditions. During our analytical method development processes, a set of four commercially available chromatographic columns were screened to separate an isomeric molecular glass mixture via SFC. Three different co-solvents in https://doi.org/10.26434/chemrxiv-2023-8dg41 ORCID: https://orcid.org/0000-0001-8849-3708 Content not peer-reviewed by ChemRxiv. License: CC BY-NC-ND 4.0 the CO2 mobile phase were investigated. A column-mobile phase combination provided a maximum of eleven peaks under the conditions used (i.e., naphthyl column using acetonitrile as a co-solvent). This column was then used to study the effect of different chromatographic parameters on the separation (i.e., % co-solvent, backpressure, temperature, and flow rate).Backpressure and temperature showed non-linear behavior in the separation of the different OLED isomeric components in terms of resolution and retention. When using HPLC, the separation of the OLED isomeric sample showed co-elution and higher elution time. In contrast, analytical SFC offered a better resolution and faster separation speed than HPLC for the sample studied. It can be hypothesized that supercritical fluid chromatography in the preparative scale would be a rapid and efficient tool to purify OLED compounds, particularly removing potential  2 .Figure 1 .21Figure 1. Structure of the molecular glass mixture 1 (provided by Molecular Glasses Inc. How many peaks did the column-mobile phase combination provide under the conditions used?",A maximum of eleven peaks,rag_qa
1370,"of projections to be measured in the residual vector calculations of Eq. ( ) (and individual projection should be done with multiple quantum measurements). For example, in the singles and doubles subspace the number of projections is 26. This number increases to 35 once the quadruple excitations are included. However, quantum measurements processes can be executed in parallel, as shown in the flowcharts in Figs. and. As long as the QC scaling for the projection is not that burdensome, it is huge advantage. How does the number of projections in the singles and doubles subspace compare to the number of projections when quadruple excitations are included?",The number of projections increases from 26 to 35 when quadruple excitations are included.,rag_qa
1371,"DFT calculationsAll DFT calculations were performed using ORCA 4.0.0.2 (ref. 18) with the unrestricted Kohn-Sham formalism on the S = 1/2 ground state of the anions in 1-4. For geometry optimisations we started with the crystal structures, employed the PBE functional with the second order DKH transformation for the relativistic Hamiltonian, used the RI approximation for both the Coulomb and exchange integrals (using the SARC/J auxiliary basis) and Grimme's D3BJ dispersion corrections , along with tight SCF convergence criteria (TIGHTSCF, Grid3, FinalGrid5); basis sets are given in Table . Only for 3 ([La(Cp') 3 ] -) did we have problems with such an optimisation strategy, which could be resolved using the ZORA relativistic Hamiltonian.Table . Basis sets used for geometry optimisations . To calculate the hyperfine coupling, most calculations employed the second order DKH transformation for the relativistic Hamiltonian, however we also checked that our results were consistent when employing the ZORA Hamiltonian; in both cases picture change effects were accounted for by setting the ""picturechange"" flag to ""true"". In all cases the non-metal atoms were described with the appropriate def2-TZVP basis set (either DKH-def2-TZVP or ZORA-def2-TZVP) . All calculations employed the RI approximation for both the Coulomb and exchange integrals where appropriate, employing the SARC/J auxiliary basis sets. To explore the metal atom basis set and exchange-functional dependence of these calculations, we performed hyperfine calculations for the crystal structure of 1 (Table ), finding an isotropic Y hyperfine coupling of ca. -100 MHz in all cases. We also found no significant changes using the ZORA Hamiltonian (Table <ref type=""table"" Why did the optimization strategy for compound 3 ([La(Cp')3]-) encounter problems, and how were these problems resolved?",The optimization strategy for compound 3 encountered problems which could be resolved by using the ZORA relativistic Hamiltonian instead of the initially employed method.,rag_qa
1372,"4.0 OLED compounds for several reasons. The HPLC separation of OLED compounds, especially in the case of structural homologs/analogs and geometric/optical isomers of OLEDs, often entails compromised resolution due to the lack of selectivity (tend to co-elute). Chromatographic method development for such structurally similar compounds and isomers is laborious and timeconsuming. Moreover, impurities or degradation products are often structurally very similar to the analytes; as a result, they elute on the front or tail of the main analyte peak or potentially remain hidden under the target chromatographic peak. In such a scenario, it becomes practically difficult for the analysts to detect and remove impurities from the main peak, especially in the preparative scale when the higher mass load becomes critical. In addition to the chromatographic resolution, HPLC analysis of OLEDs, in most cases, involves normal phase chromatography that utilizes 100% organic solvents as the mobile phase due to the low solubility of the most OLED compounds in the aqueous-based solvents. Utilization of such a high volume of organic solvent is hazardous from the environmental perspective and costly.Sivasubramaniam, et al. utilized three columns in series and used 100% acetonitrile as the mobile phase to separate a standard mixture of only four OLED compounds in about 50 minutes -this is an example of HPLC separation of OLEDs with a considerable waste of time and resources. Therefore, the utilization of preparative HPLC for the purification of OLEDs becomes a poor choice due to the requirement of excessive energy and high dry-down time to deal with such a high volume of organic solvent. This will also create a bottleneck in the postcollection workflow of the purification process and the overall productivity. It would be of great What happens when impurities elute on the front or tail of the main analyte peak or potentially remain hidden under the target chromatographic peak during HPLC analysis of OLEDs?",It becomes practically difficult for the analysts to detect and remove impurities from the main peak.,rag_qa
1373,"containing the specific reference solution (for example pH 10 buffer) was routed to both sides of the impinging sheet device. The liquids to be impinged were pumped from storage tanks via gear pumps driven by variable speed drives. The aqueous solutions then flowed to input selector valves (ISV2) where they were directed towards the impinging sheet device. For camera setup and cleaning the system, tap water could be directed to the impinging sheet device. After liquid flowed through the impinging sheet device, droplets from the mixed sheet were collected in a tank.Photographs were taken in darkness using a digital camera at a resolution of 13.49 megapixels (4496 x 3000). The exposure time was 1/60th of a second or 16.7 ms. The digital photographs were stored on a computer for subsequent processing. During experimentation, it was found that placing the UV panel directly to the side of the mixed sheet (as opposed to behind or in front) produced the highest contrast photographs. Specifically, background fluorescence and reflection from the mixed sheet were minimized.The UV light panel could not produce sufficient light in a dark room to allow for microsecond flash photography as has been previously used . Hence, the photographs were not ""frozen in time"". However, the unsteady state reaction of acid with base proceeded in a quasi-steady state manner, in the sense that the initial reactant concentrations, flowrates and velocities did not change. Although the fluorescence varied from point to point (or pixel to pixel) it was assumed to remain invariant at a specific point (pixel) during the exposure time of 16.7 ms.A typical experimental run included taking photographs of aqueous HCl impinging with aqueous NaOH and self-impingement of six reference solutions at constant experimental conditions. Initially acid was impinged with base and a series of photographs were taken at various pressure drops through the Why did placing the UV panel directly to the side of the mixed sheet produce the highest contrast photographs?","Placing the UV panel directly to the side of the mixed sheet minimized background fluorescence and reflection from the mixed sheet, which resulted in the highest contrast photographs.",rag_qa
1374,"ConclusionIn this paper, I extend the AC method of my previous work and develop an SDAC method to allow the active region centers in AP-QM/MM simulations to be determined on-the-fly according to speed-dependent properties, and I validate and demonstrate the method by applying it on the AP-MM/MM and AP-QM/MM simulations of the DD generation in bulk Si. AP-MM/MM simulations show that the SDAC method improves over the previous AC method, since the SDAC dynamics, number of defects, and the shape of the disordered region agrees better with those of the 'higherlevel' MM method than the AC results. Although the motivation for developing the SDAC method is for the simulation of the DD generation, the method is applicable to general problems in which active regions may occur or vanish during the simulation and have a speed dependence, such as the dynamics of shockwaves or collisions.The SDAC PES is speed-dependent, and the usual EOM in MD becomes inapplicable. I develop an energy-conserving SDAC EOM, which is different from Newton's second law by the SDEM term. The time integration of the non-standard EOM is carried out with the EPS algorithm. The dynamics of the SDAC QM/MM system can be expected to be close to that of the real system when the SDEM is much smaller than atomic masses. I show that the size of the SDEM can be effectively tuned by the functional form of the SDAC criterion property, which allows the SDAC method to be applicable in general systems.The transition forces in AP-QM/MM lead to geometry distortions and artificial heating. The same effect is observed in the SDAC simulations, and is found to be significant when the higher-level and lower-level methods of QM/MM differ a lot. I find that discarding the transition forces How does the effectiveness of the SDAC method in AP-QM/MM simulations compare to the previous AC method?","The SDAC method improves over the previous AC method as it agrees better with the higher-level MM method in terms of dynamics, number of defects, and the shape of the disordered region.",rag_qa
1375,"Synthesis of TerP(NEt2)2 (1b)From Ter-Li: Terphenyllithium (0.465 g, 1.428 mmol) was suspended in toluene (15 mL) and the yellowish suspension was cooled to -78°C. To this suspension ClP(NEt2)2 (0.360 g, 1.571 mmol) in toluene (5 mL) was added dropwise over a period of 5 min. The cooling bath was removed, and the mixture was allowed to warm to ambient temperature over a period of 1 h. Subsequently, toluene was removed using an external solvent trap, resulting in a yellowish pasty material, which was then extracted with n-hexane (20 mL) and filtered using a celite-padded frit (G4). The filtrate was then concentrated to incipient crystallization (ca. 2 mL) and placed in the fridge (ca. 5 °C) for 72 h. This resulted in colorless, X-ray quality blocks of TerP(NEt2)2 (1b, 0.273 g, 0.568 mmol, 40 %). From Ter-I: Ter-I (2.500g, 5.677 mmol) was suspended in Et2O and cooled to -78 °C and n-BuLi (2.49 mL, 2.5 M, 1.1 eq.) is added dropwise. The yellowish solution is allowed to warm to ambient temperatures over a period of 1 h and stirred for an additiona l 30 minutes. Then ClP(NEt2)2 (1.311 g, 6.245 mmol, 1.1 eq.) in Et2O (10 mL) was added dropwise at -78 °C. The reaction mixture was slowly warmed to ambient temperature and was further stirred overnight. Afterwards the volatiles were evaporated, nhexane (70 mL) was added to the solid yellow residue and the mix ture was then filtered using a G4 frit packed with celite. The volume of the clear filtrate was reduced to ca. 4 mL and the flask was placed in the freezer (-30 °C) for 48 h. This resulted in the deposition of colorless, crystalline blocks, which were wash ed with 5 mL of cold n-hexane (-30 °C). TerP(NEt2)2 (1b, 2.472 g, 5.150 mmol, 89%).  How long was the filtrate placed in the fridge?",72 hours,rag_qa
1376,"Figure 2 :2Figure 2: (a) Partial pressure of H 2 , D 2 , and HD measured as a function of time using mass spectrometer for thermally driven reaction (dark) with the catalyst bed at 458 K and 1 bar pressure in the reaction chamber. (b) Partial pressure fraction of the individual components (using data in panel a) plotted as a function of time. As the reaction progresses, H 2 and D 2fractions decrease along with an increase in HD fraction, ultimately reaching a steady value at longer times. The first two measurements (around t = 0 sec) were performed before the catalyst bed was heated (at room temperature) and is used to check the initial composition of the gas mixture in the reaction chamber. The arrow corresponds to the time point where a steady temperature of 458 K was achieved. (c) HD   f H 2 f D 2 is2plotted as a function of time (figure 3, left panel). This quantity denotes the change in HD fraction in the reaction chamber normalized by H 2 and D 2 fractions to account for any variations in the starting concentrations of the reaction mixture. Assuming second order kinetics for this reaction, rate of change of this quantity at given temperature, in region of initial progress of the reaction, is approximately equal to the forward rate constant (k f ) at that temperature (equation 2). What were performed before the catalyst bed was heated and used to check the initial composition of the gas mixture in the reaction chamber?",The first two measurements,rag_qa
1377,"excitation with respect to the reference |1100⟩, and the doubly excited configuration |0011⟩ is generated by the single excitation with respect to |0110⟩. The quantum circuit that generates quantum state of Eq. ( ) is shown in Fig. . An arbitrary quantum superposition state can be generated using only single excitation operators using the Gray code scheme resulting in a smaller number of multi-qubit controlled-NOT gates than the aforementioned scheme. We decompose the quantum circuits of Figs. 1 and 2 into the elementary single and two-qubit gates using the IBM Qiskit software . The gate decompositions result in 316 generic single-qubit rotation gates and 200 CNOT gates for the quantum circuit of Fig. .Alternatively, the quantum circuit of Fig. requires 224 generic single-qubit rotation and 144 CNOT gates. As can be seen from the numerical gate counts, the Gray code scheme with only single excitations yields a compact quantum circuit. In this paper, however, we employ the fixed reference scheme to facilitate the generalization of circuit constructions.The qEOM-UCC/Davidson protocol needs quantum devices to measure the matrix elements of H and the norm of residual vectors, as per Eqs. ( ) and ( ). This contains a large number of off-diagonal element measurements, ⟨b i | H|b j ⟩ i̸ =j and ⟨Φ µ | H|b i ⟩, which usually require an ancilla qubit, in addition to the diagonal elements , ⟨b i | H|b i ⟩. Note that ⟨b i | H|b j ⟩ = ⟨Φ 0 | Û † i H Ûj |Φ 0 ⟩ and ⟨Φ µ | H|b i ⟩ = ⟨Φ 0 | Ê † µ How does the number of multi-qubit controlled-NOT gates compare when generating other quantum states using the Gray code scheme?",The number of multi-qubit controlled-NOT gates is smaller when generating quantum states using the Gray code scheme compared to other schemes.,rag_qa
1378,"and Parkin were purchased from Eurofins Genomics (Tokyo, Japan). The gene encoding cytPINK1 was obtained from pcDNA-DEST47 PINK1 C-GFP (#13316; Addgene, Cambridge, MA, USA) using a standard PCR method (Takara Bio, Shiga, Japan).The plasmids for recombinant eDHFR and HaloTag expression were prepared as previously described .For eDHFR-miRFP670nano, the gene encoding the fusion protein of eDHFR and miRFP670nano was inserted into the NheI/EcoRI site of a pcDNA3.1(+) vector (Invitrogen, Carlsbad, CA, USA). A single HindIII site and three amino acids (AAA) were inserted between the eDHFR and miRFP670nano sequences. For nuclear export, the human immunodeficiency virus-1 Rev protein nuclear export sequence (NES: LQLPPLERLTL) was incorporated at the Cterminus of miRFP670nano, and a single BamHI site and eight amino acids (QLGGSGGS) were inserted between miRFP670nano and NES sequences.For nuclear-targeting Halo-mOrange2, three copies of the simian virus 40 (SV40) large T-antigen nuclear localization sequence (NLS: PKKKRKVDPKKKRKVDPKKKRKV) were incorporated at the C-terminus of the fusion protein of HaloTag and mOrange2. A single HindIII site was inserted between the Halo and mOrange2 sequences, and a single BamHI site and six amino acids (GGSGGS) were inserted between the mOrange2 and NLS sequences. The gene encoding the Halo-mOrange2-NLS was inserted into the NheI/EcoRI site of the pcDNA3.1(+) vector. For anchoring Halo-mOrange2 to the cytosolic interface of the plasma membrane, the CAAX sequence of Kras (KKKKKKSKTKCVIM) was incorporated at the C-terminus of the fusion protein of HaloTag and mOrange2. A single BamHI site and amino acid (G) were inserted between the mOrange2 and CAAX sequences. For ER targeting, the ER-targeting domain of cytochrome b5 (Cb5; From where was the gene encoding cytPINK1 obtained?","The gene encoding cytPINK1 was obtained from pcDNA-DEST47 PINK1 C-GFP (#13316; Addgene, Cambridge, MA, USA).",rag_qa
1379,"precatalyst, and KOAc as base from our previous work could directly be employed for the coupling of triflates. The substrate scope and functional group tolerance were explored using the sterically challenging adamantanethiol as model nucleophile. First, various electron-neutral, -rich, as well as -deficient aryl triflates could be coupled in good to excellent yields (Scheme 2). Functional groups like nitrile, ester, trifluoromethyl, methoxy and amide were tolerated and thioethers 3ca-ga were furnished in excellent yield (89-97%).Electrophiles containing heterocyclic moieties, often present inbiologically active compounds for pharmaceutical oragrochemical applications, like pyridine, dioxole or 4-methyl-2H-chromen-2-one yielded the corresponding aryl thioethers3ia-3ka in good yields. In contrast to using aryl chlorides assubstrates, where sterically hindered electrophiles showed lowreactivity, ortho-methylsubstituted thioether 3la, and the1-naphthyl-based product 3ma were obtained via the couplingof aryl triflates in excellent yields. Additionally, a highchemoselectivity was observed for bis-electrophiles with chloroand tosyloxy groups providing the monocoupled products 3naand 3oa in excellent yields. Dithioether 3pa was obtained fromthe corresponding ditriflate.Moreover, the potential of the methodology for late stagesulfenylation of triflates synthesized from more complexbiorelevant phenols was Which functional groups were tolerated in the synthesis process?","Nitrile, ester, trifluoromethyl, methoxy, and amide",rag_qa
1380,"already coordinatively saturated at the metal center. Furthermore, the W in [TpW(S)3] -in its most oxidized +6 oxidation state, which does not allow for further W oxidation to help facilitate the activation and reactivity with CO and S8.Having established that [TpMo(CO)3] -and [TpW(CO)3] -react with S8 to generate COS, we were also curious whether analogous reactivity would be observed with elemental Se to generate COSe. When compared to COS, the fundamental chemistry of COSe is much less investigated, with prior work primarily focusing on preparation, carbonylation of amines, and other related carbonylation reactions. Treatment of [TpMo(CO)3] -with 1 equiv of gray Se in THF-d8 in a sealed NMR tube at 50 C for 16 h failed to produce any reaction. Similarly, extended heating at 50 C for up to 3 days did not result in any changes in the 1 H NMR spectrum of [TpMo(CO)3] -. By contrast, treatment of [TpW(CO)3] -with Se under identical conditions resulted in a color change from black to deep green. Analysis of the 1 H NMR spectrum showed loss of C3 symmetry and formation of new resonances consistent with a C2 symmetric product (Figure ), which was later identified as a bridged triselenide (vide infra). Analysis of the 13 C{ 1 H} NMR spectrum showed the formation of new peaks corresponding to the W-containing product, a peak for free CO at 185 ppm, but no new resonances for COSe were observed (expected chemical shift: 156.6 ppm). We note that inability of [TpMo(CO)3] -to react with Se is consistent with previous results suggesting that [TpMo(CO)3] -is a weaker reductant than [TpW(CO)3] -. To further investigate the identity of the product, we scaled up the reaction by treating Treatment of [TpMo(CO)3] with what in THF-d8 in a sealed NMR tube at 50 C for 16 h failed to produce any reaction?",1 equiv of gray Se,rag_qa
1381,"can react with the alumina sorbent via nucleophilic substitution of a chloride.This lack of development of PorSils is unfortunate given that peripheral ring functionalization -allowing for useful tuning of the electronic properties -is much easier to achieve for PorSils than for Si-Pcs. There have been relatively few reports of peripherally functionalized Si-Pcs. The substituted pyrroles and phthalic acids required as starting materials are synthetically challenging and scarcely commercially available. Porphyrins, on the other hand, possess bridging methines connecting their pyrrole rings that serve as convenient handles for meso substitution. This meso substitution is readily achieved by simply forming the porphyrin from commercially available aldehydes, of which there are many. Therefore, a robust procedure for κ 4 Nsilylation of porphyrin derivatives is an appealing target that would provide access to PorSil materials that combine the electronic tuneability of porphyrins with the improved physical properties of Si-Pcs.Here, we describe a straightforward and general synthetic approach to PorSils (Scheme 1), which has allowed us to elaborate them into a new class of porphyrins, bissilyloxy PorSils (SOPS). Investigation of this series of SOPS (1a-i) based on 5,10,15,20-tetraphenylporphyrin (TPP, 2) revealed that the axial substituents not only serve to solubilize the porphyrin but also to tune their optical and electronic properties. Why is meso substitution in porphyrins more readily achieved compared to peripheral functionalization in Si-Pcs?","Meso substitution in porphyrins is more readily achieved because it can be done by simply forming the porphyrin from commercially available aldehydes, which are plentiful. In contrast, the synthesis of peripherally functionalized Si-Pcs is hindered by the lack of commercially available and synthetically challenging substituted pyrroles and phthalic acids required as starting materials.",rag_qa
1382,"residues generally does not stand far from the exact position of the metal ions observed in the X-ray structure. In a subsequent study, we preselected docking areas by filtering the distance from the metal to the β-carbon of the amino acids Asp, His, Glu and Cys, using a range from 2.5 to 5.0 Å. Both works showed that few geometric descriptors related to the backbone of the protein afford with convenient information to predict metalbinding sites rather than focusing only on the first coordination sphere donors (mainly side chains) that coordinate the metal.BioMetAll represents a major step forward in how to predict metal-binding sites in proteins. The approach stands on the geometric information extracted from a collection of about 171000 biological complexes to infer a combination of geometric rules that are used to evaluate the regions of a protein for metal binding. The program accurately reproduces the experimental metal-binding motifs on a benchmark of 53 structures. Furthermore, we present three specific case studies to illustrate its potential. BioMetAll is efficient to i) predict metal-binding sites with particular amino acid motifs even for non-canonical metal coordinating amino acids and backbone atoms; ii) determine transient metal-binding sites in structures that need conformational changes to reach the complete coordination sphere, which could be related to metal diffusion pathways; and even iii) predict potential mutations of an existing protein to generate convenient metal-binding sites. This new approach can make a significant contribution to future development in fields like metalloenzyme and metallodrug design. Why is BioMetAll considered a major step forward in predicting metal-binding sites in proteins?","BioMetAll is considered a major step forward because it uses geometric information extracted from a collection of about 171,000 biological complexes to infer a combination of geometric rules. These rules are used to evaluate the regions of a protein for metal binding, allowing the program to accurately reproduce experimental metal-binding motifs and predict various aspects of metal-binding sites efficiently.",rag_qa
1383,"the context of the mode following (MF) approaches discussed above, this can be understood because anharmonic torsional modes describe the transition between low-lying conformations. Although entropies and heat capacities are thermodynamic features encoded rather globally in the shape of the PES , conformations can be used to map the problem to well-defined points on the PES. More specifically, part of the absolute entropy is computed by an informational thermostatistic partition function (Gibbs-Shannon entropy ) that only depends on a given Boltzmann probability distribution of the conformers. This idea was pursued in the so-called ""minima mining"" approaches, where effects of anharmonicities are partially absorbed into the conformational entropy. As for the MF methods, a wide variety of different schemes exist, such as the so-called mutual information expansion (MIE) , or the maximum information spanning tree (MIST) procedures. More recent developments were introduced by Suárez and coworkers. In their approach, the thermodynamic quantities are obtained from snapshots along an extended molecular dynamics (MD) trajectory, which What is computed by an informational thermostatistic partition function that only depends on a given Boltzmann probability distribution of the conformers?",Part of the absolute entropy,rag_qa
1384,"and cathode of a 2-electrode capillary-fed cell during water electrolysis, it was necessary to introduce a reference electrode into the system. This was done by preparing a transparent, acrylic, second-generation test cell of the same type described previously, and then cutting off its bottom, as depicted in Figure . The transparency of the cell allowed for viewing inside during operation; however, little could be observed, requiring the need for the more advanced techniques reported here.The cell was then assembled in a zero-gap configuration, with a cathode and anode sandwiched tight up against opposite sides of a fast-wicking polyethersulfone (PES) separator membrane with 8 m average pore diameter ('8 m PES'). The bottom end of the PES separator extended out the bottom of the cell, as shown in the exploded view in Figure . until it had a net loading of 0.5 mg cm -2 Pt. The cathode was prepared using the preparative procedure of Hodges and co-workers, which was based on one previously reported by Masel and colleagues. The cathode is designated in this work as: 'Pt/C/Nafion/CFP'. It was maintained in direct electrical contact with a perforated Ni bipolar plate and a gas-tight cathode compression bolt, by screwing in the compression bolt, as shown in Figure . After assembly of the cell, a torque of 25 N cm was applied to the compression bolt to compress the Ni bipolar plate against the cathode, which was then, in turn, compressed against the PES separator.The anode comprised a NiFeOx layer that was electrodeposited to incorporate PTFE particulates, onto a fine Ni mesh anode as described by Hodges et al.; 10 this procedure was based on previous work by Benedetti and co-workers. <ref type=""bibr"" The cathode was prepared using the preparative procedure of whom, which was based on one previously reported by Masel and colleagues?",Hodges and co-workers,rag_qa
1385,"Expression and purification of Y200C-sfGFP variants:After sequence verification, a 10 mL overnight culture of BL21 (DE3) Codon Plus RIL E. coli in TB medium with 50 µg/mL kanamycin was inoculated into a 2.8 L trident Erlenmeyer flask with 1 L of sterile Terrific Broth (TB) medium and kanamycin. The cultures were grown at 37 °C with 220 rpm shaking until O.D. at 600 nm reached 0.6 -0.8. To induce expression, IPTG was added from a 1.0 M stock to a final concentration of 1.0 mM. The cultures were incubated at 37 °C for 12-16 h. Cells were then incubated for another 12-16 h at 37 °C and pelleted. After freezing at -80 °C, cell pellets were resuspended in 15 mL of an equilibration buffer (20 mM sodium phosphate, 2 M NaCl, 20 mM imidazole at pH = 7.4) and then lysed via sonication for 30 min at 60% amplitude. Cell lysate was spun down at 14,000 rpm for 30 min, then the supernatant decanted before loading on to a HisTrap FF Crude column.After binding, the bound protein was washed with 4 portions of two resin bed volumes of wash buffer (20 mM sodium phosphate, 300 mM NaCl, 25 mM imidazole at pH = 7.4) and subsequently eluted with four resin bed volumes of elution buffer (20 mM sodium phosphate, concentrated into 50 mM phosphate buffer at pH 7.2 using 10k MWCO filters. Purified sfGFP samples were flash frozen and stored at -20 °C until use. Purified protein was spin concentrated into 20 mM phosphate buffer at pH 7.0 using 10k MWCO spin filters prior to reaction. At what temperature were the cultures grown until O.D. at 600 nm reached 0.6 - 0.8?",37 degrees Celsius,rag_qa
1386,"Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface Liquid microjet photoelectron spectroscopy is an increasingly common technique to measure vertical ionization energies (VIEs) of aqueous solutes, although the interpretation of these experiments is subject to questions regarding sensitivity to bulk versus interfacial solvation environments. Here, we compute aqueous-phase VIEs for a set of inorganic anions, some of which partition preferentially at the air/water interface, using a combination of molecular dynamics simulations and electronic structure calculations. The results are in excellent agreement with experiment, regardless of whether the simulation data are restricted to ions at the air/water interface or to those in bulk liquid water. Although the computed VIEs are sensitive to ion-water hydrogen bonding, we find that the short-range solvation structure is sufficiently similar in the bulk and interfacial environments that it proves impossible to discriminate between the two on the basis of the VIE, a conclusion that has important implications for the interpretation of liquid-phase photoelectron spectroscopy. More generally, analysis of the simulation data suggests that partitioning of soft anions at the air/water interface is largely a second (or third) solvation shell effect, arising from disruption of water-water hydrogen bonds and not from significant changes in first-shell anion-water hydrogen bonding. Why does the short-range solvation structure appear similar in both bulk and interfacial environments, making it impossible to discriminate between the two based on the VIE?","The computed vertical ionization energies are sensitive to ion-water hydrogen bonding, yet the short-range solvation structure is sufficiently similar in both the bulk and interfacial environments. This similarity renders it impossible to distinguish between these environments based solely on the vertical ionization energy.",rag_qa
1387,"Figure 55Figure5. This 3D point plot shows the evolution of different generations of models as the genetic algorithm converges on a region of parameter space that produces maximal fibril yield for 2-ribbon type amyloid fibril structures. The cool color palette signifies the generation, with the deepest blues representing the latest generations. The warm color palette signifies the fibril yield for the top 20 fibril-producing parameters for each generation, where colors closest to yellow indicate the highest fibril yields. Four pale pink dots, which are referred to as generation 0, are used to highlight the four initial parameters found via a brute force approach. The parameter discovered by the genetic algorithm that produced the highest mean fibril yield (.77) is shown as a large yellow dot. Fibril yields indicated are the mean of 16 repetitions for all parameter values tested. It should also be noted that, although this model is a 4 parameter model, this particular search was carried out with the edge parameter fixed at 100, reducing the search to 3-dimensions. Figure 6 .6Figure 6. Population density functions for the best parameter produced by each generation of amyloid fibril-producing network Hamiltonian models. Simulations for each parameter were repeated 200 times. What is shown as a large yellow dot in the 3D point plot?",The parameter discovered by the genetic algorithm that produced the highest mean fibril yield (.77),rag_qa
1388,"dipeptides, aminoacyl phosphates, and aminoacyl adenylates, all of which are important building blocks for early life. This potential prebiotic importance, coupled with a more reducing early-Earth environment that may have generated metal carbonyl motifs, prompted us to investigate whether simple metal carbonyl compounds could play a role in COS generation, particularly under thermal rather than photochemical reactions. Furthermore, we also viewed this as a viable platform to investigate whether similar chemistry could be observed from the heaver chalcogen congener Se as a platform for carbonyl selenide (COSe) formation. Both of these approaches would provide new insights into the metal-mediated crosstalk between CO and reactive sulfur and selenium species. Why did researchers investigate whether simple metal carbonyl compounds could play a role in COS generation?",Researchers investigated whether simple metal carbonyl compounds could play a role in COS generation due to their potential prebiotic importance and the more reducing early-Earth environment that may have generated metal carbonyl motifs.,rag_qa
1389,"A pure stateA closed algebra of the constraints is defined by Eq. ( ). Taking the expectation value of both sides leads to a closed set of equations of motion for the mean values of the constraints:(23) ( ) s t µ s ( ) ( ) s t b t i is i = å Ô (t) = Tr ρ(t) Ô ( ) = exp(-µ s ) s ∑ b js * (t) i, j ∑ O ji b is (t) E nm , 1 ( ) ( ) nm nm n m N t I t = = å I E E nm ( ) nm I t I(t) = I nm n, m = 1 N ∑ (t)E nm E mn ,E kl ⎡ ⎣ ⎤ ⎦ = E ml δ nk -E kn δ lm ˆ( ) ˆ, ( ) k k s s ks d A t i H A g A t dt é ù = -å ë û = !The structure of this equation is the same whether the expectation value is taken over a pure or a mixed state. The essential difference is that for a mixed state this can be an equation for a set of mean values that is sufficient to fully specify the state. For a pure state these expectation values are not necessarily sufficient. There can be density matrices of finite entropy that are consistent with the given expectation values. It then takes additional expectation values to reduce the maximal value of the entropy towards zero. But as a practical matter these finite number of equations can be sufficient for an excellent numerical approximation. This will be particularly so when the operators and the density are expressed as matrices in a finite but sufficiently large basis. When we work in a finite basis in the limiting case of a pure state a diagonalized surprisal matrix will have only one eigenvector with an eigenvalue close to zero, and the other eigenvalues being larger negative numbers. The density matrix, cf. Eq. ( ), will then have a one dominant eigenvector with an eigenvalue rather close to unity up to the desired numerical precision with other eigenvectors having exponentially smaller eigenvalues. What will the density matrix have with an eigenvalue rather close to unity up to the desired numerical precision?",A one dominant eigenvector,rag_qa
1390,"Wind and photovoltaic electricity-driven ammonia and economic indicatorsAn essential economic indicator for evaluating the economic feasibility of wind and photovoltaic electricity-driven ammonia production is the discount rate. The discount rate represents the rate of return used to evaluate the present value and cash flow of a project.The chosen discount rate depends on the inflation rate, risk, and the funding source, with government funding having lower discount rates than private funding. The determination of an appropriate discount rate is complex, requiring a holistic approach that considers market distortions caused by subsidies, the technicalities of integrating renewables into existing systems, and the social implications of community involvement. Moreover, it necessitates a comprehensive analysis of various factors, including interest rates, expected returns, the time frame of the analysis, and risk premiums, while also adapting to extraordinary conditions such as pandemics, global conflicts, climate issues, and other unique challenges associated with renewable energy projects. A higher discount rate reduces the present value of future cash flows, leading to more centralized systems that Figure : Effect of the discount rate on the average ammonia cost (a), average ammonia distribution distance (b), number of optimal production regions (c), and average regional production capacity (d). The production and distribution networks were optimized assuming an ammonia transportation cost of 0.09 USD/t N H 3 -km for the medium-efficiency 'Black Box' system (EE = 40%). have lower capital costs but higher operating costs. A lower discount rate has the opposite effect, increasing the present value of future cash flows, leading to more decentralized systems Why does the chosen discount rate depend on factors such as the inflation rate, risk, and the funding source?","The chosen discount rate depends on the inflation rate, risk, and the funding source because these factors influence the rate of return used to evaluate the present value and cash flow of a project. Government funding typically has lower discount rates compared to private funding due to perceived lower risks and different financial structures.",rag_qa
1391,"and the bimolecular rate constant would no longer be applicable. Using the rate constants fit to a system with aggregates would overestimate the rates at more dilute, diffusion-limited concentrations. The underestimation of triplet excitons at 8 mM by the Dover model is partially explained by the underestimation of SF and overestimation of excimer formation: if excimers predominantly result from aggregates and are absent at lower concentrations, then collisions at 8 mM are more likely to result in SF, and more triplet formation.Additionally, the presence of aggregates would explain the fast rate of triplet fusion at high TIPS-Tn concentration. If SF at 300 mM occurs on an aggregated pair of TIPS-Tn molecules, then the triplets are not well separated spatially and can recombine quickly. However, in a dilute solution with no aggregates, in which SF occurs during transient collisions, the molecules may diffuse away before the triplets recombine. Therefore the triplet fusion rate would be lower and a more significant amount of triplets would be observed. We note that the presence of aggregates at 300 mM does not affect the main conclusion of the study by Dover et al., i.e., that the excimer is a trap state rather than an intermediate. However, for the remainder of this study, we revert to the much simpler model shown in Eqs. ( ) and ( ) to describe SF in this system.As mentioned previously, we neglect the reverse SF process, triplet fusion, in this model. This assumption is justified in TIPS-Pn, as fusion is energetically uphill. For both TIPS-Pn and TIPS-Tn, the model fits well without triplet fusion, and so presumably it plays only a minor role. The other assumption made here is that the ISC rate is negligible compared to SF, but, as we show below, this assumption may not necessarily be the case. What happens if SF at 300 mM occurs on an aggregated pair of TIPS-Tn molecules?",The triplets are not well separated spatially and can recombine quickly.,rag_qa
1392,"ConclusionThe combination of trajectory surface hopping on potentials parametrized in the linear vibronic coupling model is an efficient approach to perform photodynamics simulations. For transition metal complexes, despite their typically large number of vibrational degrees of freedom and many close-lying electronic states, it becomes affordable to screen the nonadiabatic dynamics of many individual ones in order to test and establish design principles to improve their photophysical and photochemical properties. In this work, we demonstrate this by screening the photophysics of open-shell vanadium(III) complexes derived from VCl 3 (ddpd). This complex, after excitation from the triplet ground state and following intersystem crossing to the singlet manifold, shows singlet-to-triplet phosphorescence in the nearinfrared region. Based on an analysis of the relaxation mechanism of VCl 3 (ddpd), we developed the hypothesis that by increasing the ligand-field strength in the complex could shift the electronic states to modify the mechanism in such a way as to lead to a higher phosphorescence yield. This was to be achieved by channeling more population from the triplet to the singlet states as well as reducing the amount of singlet-to-triplet reverse intersystem crossing that reduces the population available for phosphorescence.We then tested our hypothesis in two steps. First, we designed 18 complexes based on design principles established for other 3dmetal complexes with large ligand-field splitting. Thereby we found that strategies of including ligands that are strong σ -donors or both σ and π donors are particularly successful. Among the 18 candidates complexes, we identified four complexes with ligandfield splitting What is the step before identifying four complexes with significant ligand-field splitting in testing the hypothesis for higher phosphorescence yield?",Designing 18 complexes based on established design principles for other 3d metal complexes with large ligand-field splitting.,rag_qa
1393,"Enzymatic biodegradation:The peptide polymer (4 mg/mL) was mixed with protease (0.2 mg/mL protease XXIII from Aspergillus oryzae, or 0.1 mg/mL trypsin, or 0.1 mg/mL chymotrypsin) in PBS (0.01M, pH=6.5 for protease XXIII, pH=7.2 for trypsin and chymotrypsin) and the mixture was incubated at 37 °C (for trypsin and chymotrypsin) or 45 °C (for protease XXIII), respectively. Aliquots were taken out at time intervals and heated at 100 °C for 10 minutes to inactivate the enzyme. Then the MIC of degradation solution was measured. The degradation products were characterized by NMR to determine the time required for full degradation. The components of the final degradation products were determined by ESI-MS.Scanning electron microscopy (SEM) imaging: S. aureus, E. coli and V. anguillarum cultured to the exponential period were diluted with MH medium to a concentration of 2×10 7 CFU/mL. Then the bacteria suspension was mixed with an equal volume of K18S4 solution, and the final polymer concentration was 5×MIC. The mixture was cultured in an incubator for a period of time until approximately 90% of the bacteria died. After centrifugation at 4000 rpm for 5 minutes, the supernatant was carefully discarded, and the remained bacteria were mixed well by adding 1 mL PBS. The bacteria were collected again by centrifugation. Then 1 mL PBS buffer containing 4% glutaraldehyde was added, and the sample was fixed overnight at room temperature. After centrifugation, the supernatant was removed and the collection was washed with 1 mL PBS, followed by gradual dehydration with different concentrations of ethanol (30, 50, 70, 80, 90, 95 and 100%). The dehydrated bacteria were dispersed in 20 μL anhydrous ethanol and pipetted onto a gold-plated silicon wafer for observation by SEM. Which protease was used at a concentration of 0.2 mg/mL?",Protease XXIII from Aspergillus oryzae,rag_qa
1394,"analogue [K(2.2.2-cryptand)][Yb(Cp¢) 3 ] 5, and therefore it can be doped into 5 to yield a paramagnetically dilute crystalline sample. The studies described below were performed on both frozen solutions of 1 and on single crystals of 1@5 at a doping level of approximately 2%. Probing the spin dynamics of 1 with pulsed EPR methods, echo-detected field-swept EPR (EDFS; see Supplementary Information) spectra (19) of 1 in THF are entirely consistent with CW-EPR; these spectra persist up to temperatures limited only by thawing of the solvent. In order to investigate the spin dynamics of 1 at higher temperatures, we studied a single crystal of 1@5 which gives identical g and A Y parameters to the frozen THF solution of 1, and confirms the assignment of the principal directions of g z and g x,y with respect to the molecular structure (Figs. 2a, S3 and S4). For a single crystal of 1@5, we find spin echoes between 5 and 300 K (Fig. ).Relaxation measurements show that T 1 is approximately 10 -20 ms below 10 K, but remains as long as 1 μs at 300 K, while T m varies between 2 and 0.4 μs in the same temperature range (Fig. ; Tables and). T 1 and T m are very similar between frozen solution and single crystal measurements,showing that the spin dynamics of 1 are independent of the phase of the sample; this is also remarkable because the THF (C 4 H 8 O) solvent is rich with 1 H nuclear spins. Furthermore, T 1 and T m are also largely independent of molecular orientation or which nuclear spin m I transition is monitored (see different observer positions in Fig. ). T 1 has a Raman-like dependence on temperature above 20 K (T 1 = C -1 T - n ; C = 1.3(3)×10 -8 μs -1 K -n , n = 3.16(5A z Y = -93.86, A x,y How do the T1 relaxation times compare between the frozen solutions of 1 and the single crystals of 1@5?",The T1 relaxation times are very similar between the frozen solution and single crystal measurements.,rag_qa
1395,"mmstructure is troublesome, despite including the O isotopologue in the fit. At 1.094 Å, the O=C bond is unphysically short, and the O-C-S angle is over 180 • , meaning the OCS molecule deflects away from the Ne atom. Unfortunately, fixing individual OCS parameters leads to a much poorer fit.When the O=C distance is fixed to the equilibrium value, the structure fit doesn't converge, unless both C=S length and O-C-S angle are also fixed. The best option seems to be to fix the O-C-S angle to 180 • . This forces the O=C bond to shrink even further, but brings the C••Ne bond length within 14 mÅ of the MP2+δ(T) value. Finally, while the d-contributions in the r(2)  m fit are associated with a large uncertainty, simply removing them doesn't alleviate the issues with the structure. The r structures are essentially identical. Xe angle ( • ) C••Xe distance ( Å) Figure 7 :7Figure7: The potential energy surface of Xe• • Left: The MP2+δ(T) surface overlaid with points showing the effect of increasing basis set size (green) and the all electron correction (gray) on the structure. Right: The MP2+δ(T)+δ rel surface overlaid with points showing increasing order in the DKH Hamiltonian (purple). The results of the calculation with additional diffuse functions in the basis sets (aug-MP2+δ(T)) are also shown (black). Points corresponding to the semi-experimental and mass-weighted structure (red) are included for comparison. Contours correspond to energies above the MP2+δ(T) minimum, in kJ/mol. Why does fixing the O=C distance to the equilibrium value result in the structure fit not converging unless both C=S length and O-C-S angle are also fixed?","Fixing the O=C distance to the equilibrium value results in the structure fit not converging because the adjustments to the O=C distance alone are insufficient to stabilize the model. To achieve convergence, it is necessary to also fix the C=S length and the O-C-S angle, which together help maintain the structural integrity required for a successful fit.",rag_qa
1396,"our materials.Table shows the preferred magnetic configuration for all intercalant concentrations calculated in this work. To analyze the magnetic configurations, we use αβ Mulliken Population Analysis (MPA). This analysis revealed that the magnetic state of intercalated TMs is dependent on the concentration: Co and V intercalations are FM for configurations TM-01 through TM-04, but FiM for the TM-05 configuration. Cu intercalation is non-magnetic throughout all configurations. Finally, Cr, Fe, Mn, Sc, and Ti intercalations can be FM, AFM, or FiM, depending on TM concentration.Furthermore, in these compounds, the magnetic behavior of intercalated atoms can be highly dependent not only on their concentration, but also on their position. In particular, we highlight that some TM atoms have reduced unpaired electron density depending on their position. For example, for Cr intercalation, the αβ (unpaired) electron population is larger for Cr atoms intercalated at the centroid of boroxine or triazine rings, compared to those intercalated at the centroid of benzene rings, with the exception of Cr-02 where magnetic moments are reduced in triazine rings. In the Ni-04 and Ni-05 configurations, MPA indicates reduced spin density for Ni atoms intercalated in boroxine and triazine rings, compared to benzene rings. Sc-02 and Sc-04 have a reduced number of unpaired electrons for atoms intercalated at the centroid of triazine rings, and Sc-03 has a very small amount of unpaired electron density for all Sc atoms. Finally, for Ti intercalation, the only atoms that show open-shell configurations are those intercalated at the centroid of boroxine rings. It is important to note that, even though MPA gives a good indication of the type of magnetic configuration (FM, FiM, AFM, NM) for the intercalated TM atoms, it is known to yield inaccurate results for the number of unpaired electrons due to an overestimation of bonds' covalent How do the magnetic states of Co and V intercalations compare across different concentrations?","Co and V intercalations are ferromagnetic (FM) for configurations TM-01 through TM-04, but ferrimagnetic (FiM) for the TM-05 configuration.",rag_qa
1397,"formations of aryl pivalates at remote C(sp 2 )-H sites. Thus, we turned our attention to study the reactivity of Ni-Ni species with an appropriate nucleophilic counterpart (Scheme 7). As anticipated, 1-phenylnaphthalene 9 (61%) was exclusively obtained upon exposure of 1 to PhMgBr at rt after 1 h. Under the limits of detection, not even traces of 2-phenylnaphthalene 10 were detected in the crude mixtures. Interestingly, however, statistical mixtures of 9:10 were found by addition of PhMgBr after exposure of 1 to 50 ºC for 6 h, thus confirming that ""ringwalking"" might constitute a new vehicle for enabling bond formation at distal C(sp 2 )-H bonds of aryl pivalates. An otherwise similar scenario was observed when conducting the Kumada-Corriu reaction of 3 and 5 (Scheme 7). While these results require stoichiometric amounts of Ni, our data should be assessed against the challenge that is addressed. Indeed, our protocol represents the first time that distal C(sp 2 )-H functionalizations can be enabled by ""ring-walking"" aided by Ni complexes, thus paving the way for designing future Ni-catalyzed endeavors triggered by a dynamic translocation of the metal center throughout the arene backbone. a ipso-Functionalization: 1, 3 or 5 (0.01-0.03 mmol), PhMgBr (1 equiv) in C6D6 (0.06 M), rt, 1 h. GC yields using n-decane as internal standard (9, 11a) or F NMR yields using (trifluoromethyl)benzene as internal standard (12a); distal-functionalization: 1, 3 or 5 (0.01-0.03 mmol) in C6D6 (0.06 M), 50 ºC for the indicated time, then PhMgBr (1 equiv), rt, 1 h. GC yields using n-decane as an internal standard (10, 11a-c) or F NMR yields using (trifluoromethyl)benzene as internal standard.In summary, we have shown that Ni-Ni species can be utilized as a manifold for promoting a formal ""ring-walking"" events in aryl pivalates, thus establishing a new rationale for enabling C-C bond formation at distal What was exclusively obtained upon exposure of 1 to PhMgBr at room temperature after 1 hour?",1-phenylnaphthalene 9 (61%),rag_qa
1398,"ConclusionWe present a i) systematic computational study of OCS complexes with the noble gas group, ii) an accurate structure of the Xe• • •OCS complex based on rotational spectroscopic data, and iii) a detailed investigation into the geometry of the OCS monomer upon complexation.The semi-experimental structures for the He and Ne complexes based on corrections obtained with DFT are unreliable. This is attributed to a suspected breakdown of the second order vibrational perturbation theory for such flat intermolecular potentials. For the complexes of heavier atoms (Ar, Kr, Xe, Hg), the presented r SE e structures are significantly more reliable.The binding mechanism in the rare gas complexes is dispersion dominated. In the Hg complex a small proportion of induction contributes to the binding, due to the empty p-shell of Hg Figure 1 :1Figure 1: The 6 24 ← 6 15 transitions for the six most abundant xenon isotopes. The intensity pattern follows the relative abundances of each isotope, with the exception of 131 Xe, which is split into nuclear hyperfine components (I131 Xe = 3/2). The spike at 16700 MHz is a carrier frequency signal. Why are the semi-experimental structures for the He and Ne complexes based on corrections obtained with DFT considered unreliable?",The semi-experimental structures for the He and Ne complexes are considered unreliable due to a suspected breakdown of the second order vibrational perturbation theory for such flat intermolecular potentials.,rag_qa
1399,"carbon K-edge NEXAFS spectra (Figure ) show intense * resonances at low photon energy (284 to 287 eV) and less intense * resonances at higher photon energies (>287 eV). The first * resonance of pyrene has two maxima, which are caused by the C1s→LUMO and C1s→LUMO+1 excitations, as was ascertained by MO-projected NEXAFS simulations (see Figure in the SI and Ref. ). For azupyrene, the individual excitations in the first peak are not resolved, because the corresponding LUMO, LUMO+1 and LUMO+2 orbitals are too close in energy. For both molecules, the MO-projected NEXAFS simulations show that the leading edge of the adsorption peak is determined by the C1s→LUMO excitation.The X-ray absorption edge of azupyrene appears at a lower photon energy by 0.37 eV than that of pyrene, as can be seen in Figure . Since the core-level energies differ only marginally, it can therefore be concluded that the LUMO of azupyrene is lower in energy. Theory also predicts the LUMO of azupyrene to be lower in energy, here the magnitude is 0.60 eV.Combination of the experimental differences of electron addition and removal energies from UPS and NEXAFS data indicate that the electronic band gap is 0.72 eV (= 0.37 eV + 0.35 eV) smaller for azupyrene than for pyrene. For comparison, the calculations yield a value of 0.87 eV for the difference in electronic band gap, which is in good agreement with the experimental finding. In addition, the calculations can provide the absolute electronic band gaps, which are not accessible by the experimental techniques at our disposal. The calculated absolute electronic band gaps are 2.96 eV and 3.83 eV for azupyrene and pyrene, respectively. These values can be compared to the optical band gaps of 2.54 eV for azupyrene and 3.63 eV for pyrene, as determined by UV/Vis, Which molecule, azupyrene or pyrene, has a larger electronic band gap?",Pyrene has a larger electronic band gap than azupyrene.,rag_qa
1400,"ProposalFrom above studies, we may come to the conclusion that for generation of electricity from sea water or from salinity gradient with very good power density, we have to find out nonmetal electrodes which would be able to generate very high potential and at the same time would have long life in saline environment. As in GCEQ or CCEQ setup, potential is developed due to the charge accumulation on electrode surface, it is expected that surface polarity of the electrode is the key factor for the generated potential. Thus, we may expect mesoporous carbon electrode may be a very good nonmetal electrode we are searching for. This is used in IDM which supports this proposal. In Fig.  For CCEQ setup, we need co-coexistence of sea water and river water or pond water. The natural source is of course where a river mixes with the sea. But, we can't only depend on natural sources as it is limited and in some cases may not be suitable for contraction of a power station. Thus, we may make water reservoir near the sea which would be filled by rain water. A porous barrier should be placed between sea water and rain water. Such a model is shown in Fig. .On the other hand setup of GCEQ power station is very trivial. A model is shown in Fig. . We may use carbon electrode with metal electrode or fabricated electrode. We have to properly placed our electrodes and connect them. But, if there is a flow of water it would be better for power generation. Fig. 1 .Fig. 2 .12Fig. 1. Galvanic cell equipment (GCEQ) for salinity gradient power generation Why might mesoporous carbon electrodes be particularly effective for generating electricity from sea water in setups like GCEQ or CCEQ?","Mesoporous carbon electrodes might be particularly effective because the potential in setups like GCEQ or CCEQ is developed due to the charge accumulation on the electrode surface, and the surface polarity of the electrode is a key factor for generating this potential.",rag_qa
1401,"methods. To reduce overhead, the constructed pipelines are designed to function exactly as any single method, i.e., they are fully compatible with the rest of the modules and data structures in the package. Furthermore, pipelines can be easily saved, reused and shared to foster the development of a repository of preprocessing protocols. As a seed to this repository, RamanSPy provides a library of assembled preprocessing protocols (custom pre-defined, or adapted from the literature ), which users can access and exploit.To illustrate the pipelining functionalities, we use RamanSPy to construct three preprocessing protocols by compiling selected methods in the desired order of execution, and applying them out-of-the-box to data loaded into the platform (Fig. ). We use them to preprocess Raman spectroscopic data from (Fig. ). Note how the three pipelines yield substantially different results, reinforcing the importance of consistency in the selection of preprocessing protocols. Pipeline II was deemed the most robust, and consequently added to the protocols library in RamanSPy as default.RamanSPy facilitates AI integration and validation of nextgeneration Raman data analytics. To help accelerate the adoption of AI technologies for RS analysis, RamanSPy is endowed with a permeable architecture, which streamlines the interface between Raman spectroscopic data and the burgeoning ML ecosystem in Python. This is complemented by tools for benchmarking, such as datasets and performance metrics, which support the evaluation of new models and algorithms. We show below two examples of RamanSPy's capabilities for ML integration and benchmarking.First, RamanSPy allows the seamless integration of standard Python AI/ML methods (e.g., from scikit-learn , Why was Pipeline II added to the protocols library in RamanSPy as default?","Pipeline II was added to the protocols library in RamanSPy as default because it was deemed the most robust among the three pipelines constructed, which is crucial for ensuring consistency in the selection of preprocessing protocols.",rag_qa
1402,"IntroductionThe polycyclic aromatic hydrocarbon pyrene serves as an important building block for semiconductors used in organic electronic devices. Pyrene-based materials have found application in organic light emitting diodes (OLEDs), organic field effect transistors (OFETs), and organic solar cells (OSCs). One of the most important driving forces enabling the use of pyrene over a wide range of applications is the possible functionalization of its molecular backbone. Accordingly, previous research in the field has focused on modifying the properties of pyrene by introducing substituents at the periphery of the molecule or by incorporating pyrene units into semiconducting polymers. In contrast, the influence of the topology of the -electron system on the properties of pyrene has not yet been addressed.During the past years, the importance of topology for the molecular properties of organic semiconductors has been increasingly recognized. The inherent promise for performance improvements resulted in a revived interest in nonalternant -electron systems and first efforts to use the related molecules in (opto)electronic devices have been made. However, most of the related studies focus on azulene and its derivatives. In this study, we explore the influence of the -topology on the properties of polycyclic aromatic hydrocarbons by comparing pyrene (Figure , left) with its isomer azupyrene (Figure , In what have pyrene-based materials found application?","Organic light emitting diodes (OLEDs), organic field effect transistors (OFETs), and organic solar cells (OSCs)",rag_qa
1403,"Genetic algorithm performance initialized from previous model parametersWhile section 3.1 demonstrated the power of the genetic algorithm to optimize network Hamiltonian parameters from very weak initial guesses, here we show that, in some cases, the genetic algorithm also offers performance improvements by further refining previously parameterizations of network Hamiltonian models . In these applications, the zeroth generation was created by centering a randomly distributed point cloud in parameter space around parameters for each fibril topology, which were previously published by Grazioli et al . The results of these parameter evolutions, carried out on a 48 node system, are shown in Figure . The evolution of the 1,2 2-ribbon is highlighted, as it is both the amyloid fibril topology most commonly observed in nature , and it exhibited a substantial increase in fibril fraction as a result of applying our genetic algorithm. The distributions were generated by carrying out 200 simulations on the highest fibril fraction-producing parameter from each generation.  As a precaution to rule out the possibility that the genetic algorithm had converged on ideal parameters for smaller systems that might not scale to larger systems, the best generations from the 48 node evolutions for each of the 5 fibril types were then used as the first generation for an additional evolution squence carried out on a 256 node system. It should be noted, however, that scaling network Hamiltonian models to accommodate different system sizes can often be accomplished by simply scaling the edge paramter via a Krivitski offset . In this case the What is the step before using the best generations from the 48 node evolutions as the first generation for an additional evolution sequence on a 256 node system in the process of using a genetic algorithm for refining network Hamiltonian models?",The zeroth generation was created by centering a randomly distributed point cloud in parameter space around parameters for each fibril topology.,rag_qa
1404,"This electrochemical behavior suggests that the observed redox activity within the scanned potential window results from the interactions between the Cu-HHTP MOF film and the PFA.Though oxygen reduction side reactions are anticipated in our testing conditions contributing overall charge neutrality in solution, Cu-HHTP is able to maintain a stable oxidized structure as shown in Figure a upon adsorption of the PFAS.To probe this oxidative interaction of Cu-HHTP and fluorinated compounds at a molecular level, we carried out systematic elemental analysis using XPS and compared the pristine Cu-HHTP films to those exposed to PFAS. XPS spectra of Cu-HTTP films before and after exposure to PFOA solutions revealed substantial changes in oxidation states on the MOF's coordination center as shown in Figure d, e and Fig. . Noticeably, after exposure, the relative ratio of Cu 1+ to Cu +2 in the MOF decreased, indicating that the presence of PFAS results in substantial changes in the oxidation state of the copper atoms, which as stated above, are key species towards maintaining charge neutrality within the MOF. The observed changes in oxidation state of copper should be accompanied by changes in binding energy of the oxygen atoms along the periphery of the copper center, which is what we observe after exposing Cu-HHTP to PFOA. Indeed, the location of maximum intensity in the O 1s XPS spectra shifts to higher binding energy, accompanied by a change in peak shape as Cu-HTTP switches between its benzenoid and quinoid forms (Fig. <ref Why does the presence of PFAS result in substantial changes in the oxidation state of the copper atoms in the Cu-HHTP MOF film?","The presence of PFAS results in substantial changes in the oxidation state of the copper atoms in the Cu-HHTP MOF film because PFAS interacts with the copper atoms, affecting their oxidation state and contributing to the overall charge neutrality within the MOF.",rag_qa
1405,"the calculated pore size distributions with those for the surface areas of the microporous structure of the materials, surface 1 was ascribed to the family of pores with an average size of 0.58 nm, while surface 2 was assumed to represent the family of micropores measuring 1.53 nm. An estimation of the relative percentage area surface 2/surface 1 yielded: ca. 22% for ZrBTC-83.5 ~ 21% for ZrBTC-114.6 > 5.0% for ZrBTC-52.4. This trend resembles the one found before for the relative mesopores to micropores surface areas. Therefore, it seems that there is a critical concentration of organic modulator that promotes the formation of Zr-MOFs structures with larger pores in both the micro and mesoporous size ranges. The ensemble of the results presented in this section agrees with literature reports , showing that the modulator serves to control the porosity of Zr-MOFs. However, as far as we know, these reports have not explored the role of the concentration of the organic modulator as presented herein. In this sense, one of the contributions of this work was establishing how the concentration of an organic modulator alters the porosity and surface area of Zr-MOFs of the 808 type in particular ways. Which surface has a larger average pore size, surface 1 or surface 2?",Surface 2 has a larger average pore size than surface 1.,rag_qa
1406,"CO adsorption at tri-coordinated Al in framework positionWe explored several ways to create tri-coordinated Al in framework position in order to increase its affinity for CO adsorption and provide sufficient space for CO (Table ).  T-O cleavage in the vicinity of a bridging OH groupWe cm -1 in the structure CO/Fr1, while the latter case the corresponding value is lower, 2159 cm -1 . As a reference, we also considered the CO adsorption to a zeolite proton in the regular structure containing one Al center (structure CO/OH). The calculated BE of CO is -0.34 eV, while the C-O vibrational frequency is 2173 cm -1 . Which structure has a higher C-O vibrational frequency, CO/Fr1 or CO/OH?",The structure CO/OH has a higher C-O vibrational frequency than CO/Fr1.,rag_qa
1407,"specialized properties of a kinesin motor and the molecular mechanisms of spindle asymmetry . Furthermore, using two different caging groups in a chemical dimerizer, bidirectional photocontrol of protein localization and diffusion has been achieved in a single cycle . However, caged CID systems, in principle, cannot be repetitively switched on and off, unlike optogenetic tools.In this study, we developed a 'photochromic CID' system, which allows repetitive protein dimerization and dissociation by light. The photochromic CID system consists of two protein tags and a dimerizer tethering a covalent ligand for one tag and a photochromic ligand for the other tag. Photoreversible protein dimerization is achieved by photoisomerization of the photochromic ligand, enabling protein translocation to various subcellular compartments. This system allowed bidirectional control of protein association and diffusion by dualwavelength light irradiation and achieved fast and durable localization of the target proteins. Furthermore, the translocation level of the target protein was varied by the irradiation light wavelength or the combination of dualwavelength light with different intensities. Finally, this system was applied for the optical induction of mitophagy by regulating the subcellular localization of PINK1. What happens to the target protein when dualwavelength light with different intensities is used?",The translocation level of the target protein varies.,rag_qa
1408,"single crystals of 1@Yb (Fig. ) were collected with a Bruker ElexSys E580 instrument operating at ca. 9.7 GHz and varied temperatures, and equipped with a goniometer that allowed controlled crystal rotation. An identical setup was used to measure the same crystal by echo-detected pulsed-EPR methods (see 2. ). We note that molecules pack in the crystal in different ways, being classified in two groups: A and B, whose C 3 axes (that is the axis perpendicular to the plane made by the centroids of the three Cp' ligands bound to Y 2+ ) are orthogonal. As such, we have chosen to rotate the crystal around the C 3 axis of one of such molecules, in order to access such an orientation that molecules B would have their C 3 axis parallel to the static B 0 field (Fig. ), while molecules A remained aligned with C 3 perpendicular to B 0 . This allowed determination of both g z and g x,y components at the same time (Table , main text). Spectra were simulated using the EasySpin software.   What is the step before simulating spectra using software in the process of measuring and analyzing the crystal?",Rotating the crystal around the C3 axis,rag_qa
1409,"this approach have recently been explored to improve photophysical and electrochemical performance. Phthalocyanines (Pcs) have been used for many of the same applications as porphyrin compounds. Like porphyrins, Pcs are planar and suffer from poor solubilities. However, an elegant approach to improve their physical properties has been to silylate the center of the Pc, introducing axially oriented groups that shield the aromatic surface. Beyond its effect on solubility, silylation modifies the optical and electronic profiles of Pcs, which has led to over 1000 papers discussing the synthesis, properties, and applications of silylated Pcs (Si-Pcs). Curiously, however, there is a relative dearth of literature describing such functionalization of the parent porphyrin compounds, which is presumably due to the relatively harsh conditions and operationally complex protocols used to incorporate the central silicon atom. While Si-Pcs are formed in the presence of SiCl4 to i) template the macrocyclization and ii) silylate in situ, porphyrin silanes (PorSils) have been synthesized by first making the porphyrin and then inserting the silicon by forming the [porphyrin] 2-species with a strong and difficult-to-handle amide base under strictly anhydrous conditions. Sun and co-workers were able to silylate two porphyrins using HSiCl3 and a tertiary amine base. However, purification of the resulting PorSil dichloride requires chromatography on neutral alumina, which makes the protocol too inefficient and expensive to be applied as a general method on a large scale. Furthermore, this protocol can be difficult to reproduce as the PorSil dichloride can react with the alumina sorbent via nucleophilic substitution of a chloride.This lack of How does the number of papers discussing the synthesis, properties, and applications of silylated Pcs compare to those discussing porphyrin silanes?",There are significantly more papers discussing silylated Pcs than porphyrin silanes.,rag_qa
1410,"Elst ( )IndFor the other complexes, the use of the 3-ζ basis sets in the literature and SAPT data introduces a basis set incompleteness error. The MP2+δ(T) values reported here should be of significantly higher accuracy:the energies are calculated at the respective fully-relaxed minima, and the correlation is obtained from larger basis sets, as well as extrapolated towards the complete basis set limit. A set of experimental estimates of the binding energy is obtained from experimental rotational constants (B, C) and is also shown in Table . A diatomic approximation is used to estimate the force constant between the two monomers (k s ) from the centrifugal distortion constant (Eq. ( )). Then this force constant is used to fit a Lennard-Jones model (Eq. ( )). 41k s = 16π 2 µ 2 R 2 cm (3B 4 + 3C 4 + 2B 2 C 2 ) hD J(3)D E = - 1 72 k s R 2 cm (4)Here R 2 cm is the center-of-mass separation of the monomers obtained from the experimental groundstate geometries (r 0 ), µ is the reduced mass of the complex, h is the Planck constant, and D J is the centrifugal distortion constant. While the R 2 cm should be derived from the equilibrium geometries, , see Table in the Supporting information. The rotational and centrifugal constants are taken from the original publications. Where necessary, the constants are refit with Watson's S-reduced Hamiltonian 42 using Kisiel's Convc At what are the energies calculated in the MP2+δ(T) values?",The respective fully-relaxed minima,rag_qa
1411,"J o u r n a l Na me Computational Screening of Photodynamics of Transition-Metal Complexes † The design of photoactive compounds is challenging due to the complicated nature that the ensuing photodynamics can assume. The complexity of this problem increases with the size and flexibility of the system, and the challenge becomes especially difficult in the rational design of open-shell transition-metal complexes where many electronic states and nuclear degrees of freedom participate in the excited-state dynamics. The only alternative is then to screen larger numbers of compounds as is done in the present work using computer simulations for a class of near-infrared emitting vanadium(III) complexes. Starting from the mechanism of the known emitter VCl 3 (ddpd) (ddpd = N,N'-dimethyl-N,N'-dipyridine-2-ylpyridine-2,6-diamine), we establish design principles including an increase in the ligand-field strength in the complex in order to achieve higher emission quantum yields. Based on these principles, we design a large set of complexes that are tested for larger ligandfield splitting in static quantum chemistry calculations. For the subset of complexes with increased ligand-field splitting, we then perform nonadiabatic dynamics simulations and identify two promising near-infrared emitter with potential similar or increased emission quantum yield compared to the VCl 3 (ddpd) reference. An analysis of the mechanisms of all studied complexes reveals individual relaxation pathways for each compound, confirming the difficulty of the identifying useful rational design principles in these photoactive open-shell transition-metal complexes. J o u r n a l N a me , [ y e a r ] , [ v o l . ] Why is the design of photoactive compounds, particularly open-shell transition-metal complexes, considered challenging?","The design of photoactive compounds is considered challenging due to the complicated nature of the photodynamics that can arise. This complexity increases with the size and flexibility of the system. In the case of open-shell transition-metal complexes, the challenge is particularly difficult because many electronic states and nuclear degrees of freedom participate in the excited-state dynamics.",rag_qa
1412,"This workA) B) No significant amount of side-products was observed by HPLC analysis. To the best of our knowledge, this kind of reaction has never been described before and represents a new type of crossover system. The literature describes acid-catalyzed hydrolysis/alcoholysis of sulfinamides, and recently, two groups have reported transulfinamidation of primary sulfinamides with an excess of (hydroxyl)amines under metal catalysis. These are the closest examples of similar sulfinamide reactivity. Encouraged by the initial results, we set off to determine the scope of this reaction. First, the N-substituents were varied. Various tertiary sulfinamides with cyclic and acyclic aliphatic N-substituents underwent the crossover reaction with high yields, resulting in an almost equimolar mixture of products as determined by HPLC (Fig. ). Sulfinamides 1f and 2fbearing basic tertiary amino group can also serve as substrates for the crossover when 0.4 equivs of TFA catalyst is utilized. Secondary sulfinamides are also suitable substrates, as exemplified by Fig. entry 6. Interestingly, secondary sulfinamides 1h and 2h with an electron-poor aromatic N-substituent also provided the crossover products. Next, the combination of substrates 1a and 3b with S-aromatic and S-aliphatic substituents was tested.Despite the slower reaction rate (24 h reaction), a significant amount of the crossover products was also observed (entry 8). All crossover reactions of two substrates were performed in both directions, starting with a different set of substrates. A comparison of these experiments indicates that regardless of the starting substrates, the reactions lead to What was observed by HPLC analysis?",No significant amount of side-products,rag_qa
1413,"Torsional Parameter FittingTorsional parameter fitting followed the general strategy employed in the development of the OPLS-AA/M force field, 1 amongst others, in which parameters are fit to reproduce QM gas phase potential energy surfaces. Fitting and validation was performed using dipeptides of the form (Ace-X-NMe), where X is the amino acid, Ace is an acetyl group and NMe is the N-methyl group. In the dipeptides of the form (Ace-X-NMe), what does X represent?",X represents the amino acid,rag_qa
1414,"How large was the chemical space?Compounds can be either extracted from plants, animals and other sources, or synthesized, or both. They are then reported in the scientific literature, along with several of their properties. Reaxys c is a large database of chemical information built from the Gmelin and Beilstein Handbooks and the Patent Chemistry Database, which is a suitable source of information for historical studies of chemistry as it contains detailed data on reactions and compounds since 1771, along with information on the associated publications.Meyer's and Mendeleev's first publications on the system date back to 1864 and 1869, respectively. After Mendeleev's one (March 1st in the Gregorian calendar, February 17th in the Russian old style calendar) , Meyer published a paper updating his 1864 results . As the spread of the 1869 literature was not that rapid at those times, and the production of new substances rose exponentially , scientists were hardly aware of the most recent results. For example, Mendeleev wrote in his 1869 extended publication about the system: ""So far, bismuth has not been combined with hydrogen as have the elements similar to it"" . However, BiH 3 had been synthesized in 1843 . For Mendeleev, elements similar to Bi were U, Sb, As, P and N (Table ), which by 1869 had known hydrides of similar compositions: SbH 3 , AsH 3 , PH 3 and NH 3 (UH 3 was reported in 1949 ). Moreover, When do Meyer's and Mendeleev's first publications on the system date back to?","Meyer's and Mendeleev's first publications on the system date back to 1864 and 1869, respectively.",rag_qa
1415,"Relating fluorescence to hydroxide ion concentrationThe simulation of Fick's law with the stated boundary and initial conditions provides the concentration gradients of hydroxide ion (or hydrogen ion) at any distance from the impingement zone along a radial line. These concentrations must be related to fluorescence intensity.A series of photographs from a typical experiment are shown in Figure . ImageJ software was used to analyze the fluorescence profiles of the photographs . The photographs were imported into ImageJ as a stack, which creates a stack of equally sized images that are superimposed one on top of the other. A radial line from the origin of the single sheets to just beyond the end of the mixed sheet is drawn on one of the images in the stack. ImageJ will then place the radial line at the exact same location on the other images in the stack. After the radial line is drawn, a profile of the gray scale values (a proxy for the fluorescence intensity) for each pixel along the radial line is created for each image in the stack.The profiles of fluorescence intensity with time for the radial lines of all solutions were exported to a spreadsheet for further analysis. The measured fluorescence intensities, however, need to be adjusted to subtract the background fluorescence . The background fluorescence (expressed as a gray scale pixel intensity) was subtracted from the ImageJ measured gray scale intensities using method 1 listed in reference . For the reference solutions, the pH was constant, so the profiles illustrate how the fluorescence intensity for a mixed sheet at constant pH varies with UV power and distance from the impingement zone. For the acid-base impingement, the fluorescence profiles were additionally Why do the measured fluorescence intensities need to be adjusted to subtract the background fluorescence?","The measured fluorescence intensities need to be adjusted to subtract the background fluorescence to ensure that the data reflects only the fluorescence related to the experiment's conditions, eliminating any influence from ambient light or inherent sensor noise.",rag_qa
1416,"analog of the coding theorem is by ˆÎ lnr = -Schumacher. It provides a basis for the quantum mechanical applications of information theory.How can one determine the state of the system leading to events that are most probable and therefore reproducible by repeated experiments? The maximal entropy approach seeks to reconstruct the density matrix of the system in its most probable state in a situation of incomplete knowledge, when only partial information about the system is available. The commonly discussed scenario is when we know N mean values for a set of operators typically called the constraints. In general this set of expectation values is not sufficient to uniquely determine the state. Among all density operators that are consistent with the given mean values of the constraints we select the one (unique) density of whose entropy is maximal.This density operator is represented as an exponential function of those operators whose mean values are given. For this density matrix, the surprisal is a linear function of the operators that are the constraints with coefficients that are the Lagrange multipliers that arise in seeking a maximum of the entropy subject to constraints. The linearity of the surprisal as a function of the constraints is especially convenient when the operators do not commute and an exponential form in the operators calls for special handling, e.g., Ref. 22.An established route for the computation of the dynamical evolution of the surprisal is via an algebraic procedure for the dynamics of the constraints in the Heisenberg picture. The equations of motion for the constraints are derived using their commutation relation with the Hamiltonian and can be solved analytically if the set of What action is taken when we know N mean values for a set of operators?",We select the one unique density operator whose entropy is maximal among all density operators that are consistent with the given mean values.,rag_qa
1417,"selective naked-eye detection of pyrophosphate in water. The complex has not been reported in the literature so far for sensing this anion. This work has been carried out by a high school student for her maturity work demonstrating that relevant research contributing to the general knowledge of chemistry can be performed at high school using very modest and commercial resources. This work can easily be explored and expanded in the future by the next generations of students thus providing an interesting piece of research using transgenerationnal collaborations driving curiosity. 4 Materials and Methods Dissolving azophloxine (AP, 250 µM) and copper sulfate (CuSO 4 , 250 µM) in 2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanesulfonic acid (HEPES, 10 mM, pH=7.4) affords [Cu(AP)] (250 µM), which is water-soluble and orange at working micromolar concentrations (see Figures and).Screening of various pHs from 5 to 8 allowed us to conclude that the best naked-eye discrimination between AP and [Cu(AP)]is obtained at pH=7.4. We therefore selected pH = 7.4 for the continuation of our study.Next, we hypothesized that the [Cu(AP)] complex could be used to assemble a receptor for phosphate derivatives, exploiting metal-ligand interactions for selective target recognition. To the best of our knowledge, this mononuclear complex has never been described before in the literature as a selective chemosensor for anions, especially phosphate derivatives.In this case, the displacement of the receptor-bound AP by anions could be visually observed with the naked eye (see Figure ). The competition assay developed here is illustrated schematically in Figures and.Additionally, we Who has carried out this work for her maturity work demonstrating that relevant research contributing to the general knowledge of chemistry can be performed at high school using very modest and commercial resources?",A high school student,rag_qa
1418,"averages over all n HB ion-water hydrogen bonds in a given snapshot, but Fig. strips away this averaging by plotting two-dimensional probability distributions in (r HB , θ HB ), for both I -(aq) and SCN -(aq), separately for the bulk and interfacial regions of each simulation. The distributions cluster around r HB = 2.5-2.8 Å (iodide) and r HB = 1.9-2.2 Å (thiocyanate) with θ HB centered around 3-10 • in either case, indicating nearly linear hydrogen bonds. Quasi-linear hydrogen bonding is driven by ionwater charge transfer, and in the case of SCN -it explains the smaller value of n HB as compared to the other ions (which is consistent with experiment), since it would be difficult to accommodate a larger value of near-linear hydrogen bonds around the linear SCN -moiety.Apart from a slightly longer tail in the distribution of θ HB , there is very little difference (for either ion) between the joint probability distribution (r HB , θ HB ) that is obtained in the interior of the slab versus that obtained at the air/water interface. This is consistent with the similarity between bulk and interfacial VIEs, despite the fact that the latter property is sensitive to the short-range  and Fig. , which are averages over all of the ion-water hydrogen bonds in a given snapshot (affording values denoted rHB and θHB), these two-dimensional histograms include all of the ion-water hydrogen bonds, without averaging. The partition between bulk and interfacial regions of the periodic slab is defined by the criterion GDS -3 Å.hydrogen bonding evironment, as indicated by our convergence tests (Fig. ). The present support the idea that local solvation structure is hardly affected by the presence of the interface, even for surface-active ions such as I -, How does the hydrogen bond length of iodide compare to that of thiocyanate in their respective aqueous solutions?",The hydrogen bond length of iodide is longer than that of thiocyanate.,rag_qa
1419,"NN potentials would have large uncertainty for configurations of these regions. Based on this fact, Behler and co-workers exploited the high flexibility of the NN to search the poorly sampled regions of the configuration space. Namely, if some points possess large energy deviations between two NN fits, they were added to the training set. Recently, Lin et al. proposed a trajectory-free active learning method, based on this idea, to iteratively add new data points for sampling. It has been demonstrated that an accurate PES can be developed with much fewer points than the trajectory-based methods.In this work, we also utilize the limited extrapolation capabilities of NN potential to select points from the DFT dataset. First, 1500 points were chosen from the DFT dataset and then calculated to obtain their electronic energies at the UCCSD(T)-F12a/AVTZ level. For these 1500 points, 500 geometries were selected near the equilibrium of the stationary points, and another 1000 were well dispersed along the MEP from reactants to products. Note that a larger Euclidean distance Then the PIP-NN fitting was carried out to obtain the preliminary correction PES. To minimize the random error of NN fit, according to the NN ensemble approach, four best NN fittings were chosen to calculate the average energy difference among them, namely, ASSOCIATED CONTENTFigure 1 .1Figure 1. Schematic reaction path for the title reaction on the lowest triplet state surface. Energies are in kcal mol -1 and relative to the reactant asymptote: PESH, UCCSD(T)-F12a/AVTZ, UCCSD(T)-F12a/AVDZ, CASPT2/AVTZ/CBS, 44 and CCSD(T)/AVTZ/CBS, 44 from top to What is the step after '1500 points were chosen from the DFT dataset' in the process of selecting and processing points from the DFT dataset?",500 geometries were selected near the equilibrium of the stationary points.,rag_qa
1420,"k-2 was reduced to 0.1 x k-2, there was no self-replication observed (Figure ). These results suggested that product inhibition is important as the rate of dissociation of the template:product strongly influences the success of the self-replication. Yet the overall stability of the intermediate complex also plays a significant role, which had until now been overlooked. In addition, simulations were conducted with 5 x kcat and 0.2 kcat to evaluate the sensitivity of the model to the rate of ligation. When the kcat is 5 times faster than the value determined from our best fit of the data, the self-replication was much faster than what we observed. Conversely, the ligation rate was much slower when kcat was reduced by a factor of (0.2 x kcat), resulting in slow amplification of the templates (Figure ). These simulations are consistent with previous work that showed a strong dependence of replication on the magnitude of kcat of ligation. These simulations reveal two important take-home messages for developers of nonenzymatic self-replicating systems: they should focus on ways to stabilize the intermediate complex as well as ways to destabilize the product duplex and select rapid ligation strategies. Regarding the latter, very little product was observed within the first 7200 seconds (2 hours) of reaction when kcat was reduced to 0.1kcat (simulation not shown).Next, to provide some insight as to how the presence of the abasic affected the interactions with the enzyme, we determined the Michaelis-Menten parameters kcat and Km for the ligation reaction in Cycle I for the system with and without the abasic group. The previous report on the affinity of T4 DNA ligase for nicked versus complete duplexes did not contain abasic groups. This previous work indicated that nicked ligation by T4 DNA ligase Why does reducing the rate constant k-2 to 0.1 x k-2 result in no self-replication?","Reducing the rate constant k-2 to 0.1 x k-2 results in no self-replication because product inhibition is significant, as the rate of dissociation of the template:product strongly influences the success of the self-replication process.",rag_qa
1421,"SIGNIFICANCENecroptosis is a well-characterized form of caspase-independent regulated cell death that is involved in numerous diseases. A hallmark of necroptosis is the membrane permeabilization and rupture that is mediated by mixed linage kinase like protein (MLKL). This membrane rupture is linked to the inflammatory properties of necroptosis and is critical for disease states involving this process. It is established that electrostatic interactions between phosphatidyl inositol phosphates and phosphorylated MLKL (pMLKL) oligomers facilitate the membrane recruitment of pMLKL. In efforts to understand how lipids might contribute to necroptosis, we previously showed that saturated very long chain fatty acids (VLCFAs) accumulate and that they are functionally involved in this process. Our results also indicated that protein fatty acylation by VLCFAs can be a mechanism by which VLCFAs contribute to this process. Here we define the scope of protein acylation by saturated VLCFAs during necroptosis. First we show that, although there is an overall decrease in acylation, some proteins, including MLKL and pMLKL, are exclusively acylated during necroptosis. Reducing the levels of VLCFAs decreases the membrane recruitment of MLKL and pMLKL and rescues from cell death, suggesting that acylation by VLCFAs contributes to membrane localization of pMLKL and subsequent membrane permeabilization. Acylation of MLKL and pMLKL occur downstream of phosphorylation and oligomerization and appear to be S-linked. Second, we show that disruption of clathrin-mediated endocytic pathway results in a strong rescue in cell viability during necroptosis, likely by removal of pMLKL from the plasma membrane. Altogether, we show for the first time that MLKL and pMLKL can be acylated during necroptosis. We also show that disruption of endocytosis presents a promising strategy to delay membrane permeabilization and cell death during necroptosis How do VLCFAs contribute to the process of necroptosis?","VLCFAs contribute to necroptosis by acylating proteins such as MLKL and pMLKL. This acylation is crucial for the membrane localization of these proteins, which subsequently leads to membrane permeabilization and cell death.",rag_qa
1422,"IntroductionMetal ions, including transition ones, play a fundamental role in living organisms. Present in about 30% of the known genome, their impacts on molecular and cellular processes are countless. Since biometallic complementarities sustain many mechanisms in living systems, they are essential for their adaptation to the environment and key to their health. Understanding how metallic moieties interact with biological systems is not just a healthrelated question. It is also a source of inspiration for the development of new synthetic routes, including environmentally friendly ones. As such, chemists have long intended to mimic biometallic synergies for industrial purposes. In the form of small amenable chemical systems (biomimetics) or complex de novo enzymes, a substantial part of chemical efforts focuses on reproducing or even extending Nature's bioinorganic repertoire.The specific problem of predicting where and how metallic moieties bind to proteins is of crucial importance in numerous areas of chemistry and its closest interfaces. After decades, researchers in bioinorganics still intensively work on decoding the exact weight of the different molecular variables that are involved in the construction of biometallic edifices (charges of the metal ions and their amino acid environment versus electric field of the entire protein, redox properties of the metal, etc.). In silico approaches offer an excellent option to get a better insight into metal-protein interactions and help in establishing predictive patterns. To date, though, only a limited ensemble of computational tools is available. Those methods are either based on sequence or structural analyses. On one side, computational predictors of Why is understanding how metallic moieties interact with biological systems considered crucial?","Understanding how metallic moieties interact with biological systems is crucial because it not only addresses health-related questions but also inspires the development of new synthetic routes, including environmentally friendly ones. This knowledge is essential for mimicking biometallic synergies for industrial purposes.",rag_qa
1423,Tyrosinase-mediated biotin protein dimer formationTyrosinase aliquots were thawed on ice shortly before use and diluted to a 10x stock solution. In the first reaction 10 µM Y200C GFP-GGSEEEEY was combined with 100 µM tyrosine biotin and 200 nM abTYR for 40 min at RT before quenching with tropolone.Solution was then spin-concentrated 6 times using a 50 kDa MWCO spin filter from Milipore to remove excess luciferase. The retained sample was then combined at 10 µM with 100 µM of Y200C sfGFP with D55R megaTYR (12 U/L equivalent) for 45 min before quenching and spin concentration using a 50 kDa MWCO spin filter. How many times was the solution spin-concentrated using a 50 kDa MWCO spin filter to remove excess luciferase?,6 times,rag_qa
1424,"target=""#b7"">8 Given the solubility of TIPS-Pn in toluene is similar to chloroform, we expect that aggregation was absent in the solutions studied here.For TIPS-Tn, the singlet decay rate constant, k S 1 , was fixed to 1/12.7 ns -1 (taken from the relaxation lifetime of the singlet excited state in the dilute solution in Sec. S4.1 of the supplementary material) minus the ISC and SF contributions (k ISC and k SF × 0.05 mM). The triplet decay rate constant was fixed to 1/80 µs -1 , taken from the lifetime used by Dover et al.. Again, the triplet lifetime is substantially longer than the timescales measured here, and has little effect on the fit.The resulting kinetic model fits are shown in Fig. , where again the shaded gray region represents the range of possible kinetics that fit the triplet concentration. This model is able to capture the behavior of TIPS-Tn reasonably well. The triplet formation kinetics are reproduced well, and the singlet decay has some small discrepancies, which, as with TIPS-Pn, we attribute to solvent reorganization or the presence of some additional S 1 deactivation pathways. The bimolecular SF rate fits to (2.6 ± 0.6) × 10 9 M -1 s -1 . At 8 mM this value corresponds to a pseudo-first-order rate constant of (2.1 ± 0.5) × 10 7 s -1 , or a time constant of 51±11 ns. The full range of fitted values corresponding to the upper and lower limits of T 1 concentrations are given in Table of the supplementary material. Dover et al. previously fit a pseudo-first-order SF rate constant for TIPS-Tn of 3.18×10 8 s -1 at 300 mM, which is equivalent to a bimolecular SF rate of 1.06×10 9 M -1 s -1 . 15 This value is only slightly lower than the rate constant fit here. However, both Stern et al.  ) is due to excimer formation, rather than SF. Only about 3% of singlet excitons undergo SF What was the singlet decay rate constant, k S 1, fixed to for TIPS-Tn?",1/12.7 ns -1,rag_qa
1425,"and the main difference is in the O=C••Xe angle. This further confirms that the structure is likely near convergence with respect to basis set size.We have investigated two additional basis set effects: counterpoise correction for the basis set superposition error, and the effect of diffuse functions. The former has no significant effect on the structure, as the difference in the monomer separation obtained from MP2+δ(T) and CP-MP2+δ(T) is only 0.001 Å. On the other hand, the aug-MP2+δ(T) structure obtained with cc-pwCV[TQ5]Z basis sets augmented by diffuse functions (see in Fig. ) is remarkably close to the experimental r(2) m structure, with a disagreement in the monomer separation of only 15 mÅ. While this is most certainly a step in the direction, the increased computational cost compared to cc-pwCV[TQ5]Z calculations is immense: the augmentation of the basis set increases the number of basis functions by 20%, and the amount of memory required for the computation of the connected triples (ie. the (T) component) more than doubles. Notably, additive terms obtained from the differences of augmented and unaugmented 3-ζ calculations that are used in various extrapolation recipes do not perform well for non-covalent complexes. Therefore CCSD(T) computations with augmented 4-ζ basis sets might be unavoidable.Unfortunately, the currently available set of ""aug-cc-pwCVnZ""-quality basis sets is limited to the first two periods in the main group and first row transition metals, and appropriate density fitting basis sets are also unavailable.When the effect of correlating all core electrons is added to the MP2+δ(T) potential surface ( ), the minimum in the potential moves even further away from the r m structure is a case of obtaining a correct answer for the wrong reasons. What is only 0.001 Å in the context of the effects on the structure?",The difference in the monomer separation,rag_qa
1426,"However, these large-scale facilities are still unable to produce ammonia in a distributed manner at different production scales. This is an important distinction between the more conventional Haber-Bosch process-based approaches (Figure ) and the electrochemical 'Black Box' approaches examined next (Figure ).For low-efficiency 'Black Box' systems, here considered systems with EE = 20%, the average geographic cost of ammonia production ranges from Haber-Bosch process even if natural gas prices decrease from current levels. In order for the average of the lowest cost estimate for high-efficiency 'Black Box' systems (570 USD/t N H 3 ) to reach price parity with the methane-fed Haber-Bosch process, natural gas prices must remain higher than 10 USD/MMBtu. However, for the average of the highest cost estimate for high-efficiency 'Black Box' systems (1,300 USD/t N H 3 ) to reach price parity with the methane-fed Haber-Bosch process, natural gas prices must remain higher than 30 USD/MMBtu.A sensitivity analysis of the average ammonia production cost (Figure ) and the optimal production region locations for an optimized production and distribution network for a 'Black Box' ammonia production system (Figure ) show the influence each technical and economic parameter has on the ammonia production cost and on the optimal locations of wind and What would be the necessary condition for other high-efficiency ammonia production systems to reach price parity with the Haber-Bosch process?",Natural gas prices must remain significantly high.,rag_qa
1427,"Synthesis and Optical Property Modulation of Substituted [2,2]-paracylophanes through Through-Space Conjugation 4,16-para-substituted [2,2] paracylophane with naphthalene (PCP⎼NAP), anthracene (PCP⎼ANTH), and tetraphenylethylene (PCP⎼TPE) as a new through-space conjugated dimers were prepared by the Suzuki-Miyaura cross-coupling reaction of 4, 16-diboryl [2,2]  paracyclophane and respective bromo derivative using Pd(PPh3)4 as a catalyst and KOH as a base. The synthesized compounds were fully characterized by NMR, HR-MS and their photophysical, and electrochemical properties were studied. The quantum yield of PCP⎼NAP, PCP⎼ANTH and PCP-TPE were calculated and estimated as 0.21, 0.50 and 0.31 respectively. PCP⎼TPE exhibited aggregation-induced emission characteristics when the water fraction was higher than 50% in the THF/water mixtures. PCP-ANTH and PCP-TPE were also characterized by X-ray Crystallography, obtained single crystal of PCP-ANTH crystalizes in centrosymmetric monoclinic space group C2/c. A single crystal of PCP-TPE crystallizes in the centrosymmetric triclinic space group P⎼1 with one molecule residing on the inversion centre.The observed properties of these π-stacked dimers were compared through through-space Conjugation and conjugation length in the structure. Which has a higher quantum yield, PCP-NAP or PCP-ANTH?",PCP-ANTH has a higher quantum yield than PCP-NAP.,rag_qa
1428,"II. THEORYThe method introduced in the work builds upon the RAS-SF approach for CT states, introducing a PCM framework for solvation effects. The RAS-SF formalism is briefly reviewed in Section II A, following which we introduce the state-specific equilibrium and nonequilibrium solvation theories in Sections II B and II C, respectively. The nonequilibrium version is built upon a perturbative framework introduced previously. Section II D describes how the PCM theory is integrated with the RAS-SF approach to computing the wave function. What framework for solvation effects is introduced in the work?",A PCM framework,rag_qa
1429,"Figure 5 .5Figure 5. Standard deviation () of voltage as a function of current density, at room temperature (23 o C), of: (a) the cell, (b) the anode, and (c) the cathode, of a capillary-fed water electrolysis cell with a Pt/C/Nafion/CFP cathode (0.5 mg cm -2 Pt) and NiFeOx/PTFE/Ni mesh anode sandwiched in a zero-gap arrangement with a 8 µm PES membrane that fed 6 M KOH electrolyte to the electrodes from a reservoir at the base of the cell. (b). A similar trend is observed at the anode as the cathode; namely, at lower current densities there is limited acoustic activity, indicating low bubble formation, which gradually increases as the areal current density is increased. If the number of hits recorded at the anode (Figure6(b)) is compared to the number of hits recorded under the same conditions at the cathode (Figure6(a)), fewer hits are observed at each current density, suggesting lower acoustic activity indicating lower bubble formation. These results correlate with the data obtained from voltage fluctuation experiments, which indicated that bubble formation was more prevalent at the cathode than the anode. Figure 6 .6Figure 6. Acoustic emission data obtained from (a) cathode side and (b) anode side as current density (blue bars) (right axis) is increased and acoustic results (red dots) show the hit amplitude (left axis) and rate. Note that there are no acoustic hits in the current rest periods. What happens if the number of hits recorded at the anode is compared to the number of hits at the cathode under the same conditions?","Fewer hits are observed at the anode, suggesting lower acoustic activity and lower bubble formation.",rag_qa
1430,"activity against drug-resistant bacteria, low cost in production, excellent biocompatibility, and most critically fully biodegradability to give degraded products that completely lose antibacterial activity and will not cause antimicrobial selective pressure in organisms and the environments. It's worth mentioning that degradable antibacterial polymers have been studied, such as the acrylate copolymers degradable in aqueous solution into lower molecular weight oligomers that have decreased antibacterial activity , antibacterial polyionenes degradable rapidly at pH 10 and slowly under neutral or acidic conditions , and antibacterial polycarbonate degradable under physiological conditions . However, degradable antimicrobials as need for antibiotic substitution in aquaculture refer to antimicrobials that are fully degradable to very basic components such as single amino acid in relative short period, rather than degradable to large fragments because large fragments can still have moderate antibacterial activity to cause antimicrobial resistance and antimicrobial selective pressure.Colistin is a representative host defense peptide (HDP) that has ever been used as an animal feed additive for many years. At present, colistin has been banned as a feed additive in China and Thailand because colistin cannot be completely degraded by enzymes existing in the environment and animals, and the use of colistin in feed is found to accelerate the dissemination of the first mobile mechanism of colistin resistance, termed MCR-1, in animals and then in human beings . Up to date, no successfully replacement of antibiotics is available in aquaculture.Synthetic mimics of HDP have shown broad-spectrum antibacterial activity <ref Why has colistin been banned as a feed additive in China and Thailand?","Colistin has been banned as a feed additive in China and Thailand because it cannot be completely degraded by enzymes existing in the environment and animals. Additionally, the use of colistin in feed has been found to accelerate the dissemination of the first mobile mechanism of colistin resistance, termed MCR-1, in animals and then in human beings.",rag_qa
1431,"each slice also changed.Since the fluorescence intensity is a function of path length at a specific pixel, 𝐹𝐼 for a slice, j, of the slab can be calculated as:𝐹𝐼 𝑗,𝑟 = (𝐹𝐼 ̅̅̅ 𝑂𝐻 𝑗 -,𝑟 ) 𝛥𝑦 𝑠 𝑚,𝑟(24)where 𝛥𝑦 is the thickness of each slice and 𝑠 𝑚,𝑟 is the thickness of the mixed sheet at 𝑟 (liquid sheets thin as they expand). For the simulation of acid reacting with base, it is assumed that the 𝑂𝐻 -concentration within the slice is constant; the thinner the slice, the more accurate this assumption is. However, no improvement in simulation results was seen when the number of slices was increased from 100 to 150 per half slab. 𝐹𝐼 ̅̅̅ 𝑂𝐻 𝑗 -,𝑟 is the fluorescence, at a distance of 𝑟 pixels from the impingement zone, of a constant [𝑂𝐻 -] mixed sheet, which has the same [𝑂𝐻 -] as the jth slice. 𝐹𝐼 ̅̅̅ 𝑂𝐻 𝑗 -,𝑟 is determined from the 4PL equation relating fluorescence to hydroxyl ion concentration at 𝑟 (Eq. 23). As discussed earlier, this 4PL equation was determined from the constant pH solutions, and use of the equation yields a calculated fluorescence for the mixed sheet and not the slice. To determine the fluorescence for the slice (𝐹𝐼 𝑗,𝑟 ), 𝐹𝐼 ̅̅̅ 𝑂𝐻 𝑗 -,𝑟 is multiplied by 𝛥𝑦 𝑠 𝑚,𝑟 ⁄ .The fluorescence for the entire slab, 𝐹𝐼 2𝐿,𝑟 , can be obtained by adding up the calculated fluorescence of each slice contained within the slab (the number of slices for all simulations was equal to 200 over the diffusive slab thickness, -𝐿 to +𝐿). The equation is: where 𝐹𝐼 𝑗,𝑟 has been replaced by Eq. 24. Since 𝛥𝑦 is constant and 𝑠 𝑚,𝑟 is also constant at the specific pixel, 𝑟,𝐹𝐼 2𝐿,𝐹𝐼 2𝐿,𝑟 = 𝛥𝑦 𝑠 𝑚,𝑟 ∑ (𝐹𝐼 ̅̅̅ 𝑂𝐻 𝑗 -,𝑟 ) 200 𝑗=1(26)The experimental results only provided the fluorescence for the mixed sheet thickness along the radial line at a distance 𝑟 from the impingement zone. Therefore, a comparison of For the simulation of acid reacting with base, it is assumed that the 𝑂𝐻 -concentration within the slice is constant; what makes this assumption more accurate?",The thinner the slice,rag_qa
1432,"this case the undissociated form is more stable by 0.48 kcal/mol and the shuttling barrier amounts to 0.68 kcal/mol. Such a trend is not quantitatively confirmed by the PBE0 data, which predict the dissociated form more stable by 0.88 kcal/mol and a shuttling barrier of 0.95 kcal/mol. However, the PBE0 results confirm that the energy difference between the two structures is limited, therefore we can conclude that the 0 K energy differences involving monodentate HCOOH are all within 1 kcal/mol, irrespective of the level of theory.For the two PBE minima we have calculated the harmonic frequencies (see Table ): in line with the spectrum from the 300 K simulation (Figure ), there are no OH signals at wavenumbers higher than 3000 cm -1 , and the CH modes are found at much higher energy than the acid proton modes. Such low values for the ν(OH) wavenumbers are due to very strong molecule-surface hydrogen bonding, as indicated by the O s -O f separation found for the undissociated and dissociated minima -2.479 Å and 2.463 Å, respectively. What are due to very strong molecule-surface hydrogen bonding?",The low values for the ν(OH) wavenumbers,rag_qa
1433,"The optical gap determined by UV/Vis spectroscopy must be distinguished from the electronic gap, which is defined as the difference between the electron affinity and the ionization potential. While strictly speaking not equivalent, this is often approximated with the DFT orbital energy difference between HOMO and LUMO. We were able to obtain direct information about the electronic gap of the two molecules by UPS (Figure ) and NEXAFS (Figure ), which probe the occupied and unoccupied states, respectively.The peaks observed in the UV photoelectron (UP) spectra (Figure ) can be discussed in correspondence to Kohn-Sham orbital energies obtained by gas-phase DFT calculations. The comparison of gas-phase calculations to spectroscopic measurements of molecular crystals is a common approximation, and is justified by the fact that the weak intermolecular van der Waals interactions in the solid film usually have only a very small influence on the electronic states. We also performed periodic calculations of the molecular crystals to prove this point for our systems. The results of these calculations are shown in Figure of the supporting information (SI).Experimentally, the first electron removal energy, which we can associate with the highest occupied state of azupyrene, is situated at a binding energy of 2.10 eV, which is by 0.35 eV higher in energy for pyrene (2.45 eV). The difference of 0.35 eV is in reasonable agreement with the energy difference of the HOMOs of 0.27 eV provided by DFT calculations. The DFT orbital energy scheme is plotted together with depictions of the orbital wave functions in Figure .The carbon K-edge NEXAFS spectra (Figure ) show Why is the comparison of gas-phase calculations to spectroscopic measurements of molecular crystals commonly justified?",The comparison of gas-phase calculations to spectroscopic measurements of molecular crystals is commonly justified by the fact that the weak intermolecular van der Waals interactions in the solid film usually have only a very small influence on the electronic states.,rag_qa
1434,"than the energy (including oscillator strengths) are not entirely well-defined because the excited states are not eigenfunctions of a common Hamiltonian and are therefore not orthogonal to one another. To circumvent these difficulties, we next describe a perturbative approach to state-specific solvation, which furthermore allows for all of the solvent-corrected excitation energies to be obtained from a single calculation, including nonequilibrium corrections. Why are the energy and oscillator strengths not well-defined in the context of excited states?","The energy and oscillator strengths are not well-defined because the excited states are not eigenfunctions of a common Hamiltonian, which means they are not orthogonal to one another.",rag_qa
1435,"products ȞŠ i are stored separately in the matrix YE . The iterative diagonalization procedure is considered converged once the space spanned by the columns of Ši is found to contain the leftmost eigenvector of ȞL .As mentioned in section 2.2, displacements in the internal coordinate space must be realized as changes to the Cartesian coordinates x, as these are the independent coordinate variables. In our algorithm, these displacements are realized using a geodesic internal coordinate stepping approach we have previously developed for minimization in a redundant internal coordinate basis. At each iteration of the diagonalization algorithm, the part of the Hessian which has already been evaluated Hi = YT i Ši is exactly diagonalized to find the leftmost eigenvalue θ i and eigenvector zi . This eigenvector, when projected into the larger nonredundant internal coordinate space through the relation ži = Ši zi , approximates the leftmost eigenvector of ȞL . The diagonalization procedure is repeated until the convergence criterion ři 2 < γ|θ i | is met, where ři = Yi zi -θ i ži is the residual vector and γ is a unitless convergence parameter which defaults to 0.1 in Sella. This procedure is a particular implementation of the Rayleigh-Ritz method. Implementations of the Rayleigh-Ritz method differ in how the matrix Ši is constructed. Our implementation uses the Olsen method, 21 a method related to the generalized Davidson and Jacobi-Davidson diagonalization algorithms. Olsen's method extends the matrix Ši with the vector obtained by orthonormalizing the vector ťi against Ši , where ťi is the solution to the equationǏ -ži žT i BL -θ i Ǐ Ǐ -ži žT i ťi = What is the step before 'The procedure is repeated until the convergence criterion is met' in the iterative diagonalization procedure?",The eigenvector is projected into the larger nonredundant internal coordinate space to approximate the leftmost eigenvector of ȞL.,rag_qa
1436,"RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still impeded by the lack of software, methodological and data standardisation, and the ensuing fragmentation and lack of reproducibility of analysis workflows thereof. To address these issues, we introduce RamanSPy, an open-source Python package for Raman spectroscopic research and analysis. RamanSPy provides a comprehensive library of ready-to-use tools for spectroscopic analysis, which streamlines day-to-day tasks, integrative analyses, as well as novel research and algorithmic development. RamanSPy is modular and open source, not tied to a particular technology or data format, and can be readily interfaced with the burgeoning ecosystem for data science, statistical analysis and machine learning in Python. What are the advantages and disadvantages of using RamanSPy for Raman spectroscopic research?","Advantages include being a non-destructive and label-free chemical analysis technique, providing a comprehensive library of ready-to-use tools for spectroscopic analysis, being modular and open source, not tied to a particular technology or data format, and can be readily interfaced with the burgeoning ecosystem for data science, statistical analysis, and machine learning in Python. Disadvantages include the lack of software, methodological and data standardisation, and the ensuing fragmentation and lack of reproducibility of analysis workflows.",rag_qa
1437,"on intermediate complexes based on the effects on the thermal dissociation (melting) temperatures (Table ). However, a rigorous thermodynamic analysis was not performed. To quantify the change in stability in terms of ΔH and ΔS, the DNA hybridization of the product and intermediate complexes was followed by isothermal titration calorimetry (ITC), which is widely used to measure the thermodynamic parameters of molecular interactions based on the isotherm obtained during titration with one of the complementary molecules or strands. Thermodynamic parameters were measured from the ITC analysis of various DNA complexes at approximately 5 °C lower than the complex's melting temperature to obtain the ΔH, ΔS and K that are associated with the formation (hybridization) of product duplexes and intermediate complexes (Table ). Thermodynamic parameters showed that the product duplex with thymidine exhibited much stronger binding affinities at 30 °C than that with the abasic group (1.98 x 10 12 M -1 vs 1.03 x 10 8 M -1 , respectively). This result was also supported by van 't Hoff plots based on the melting temperatures, which revealed the same degree of magnitude decrease in K (10 12 M -1 vs 10 8 M -1 , Table ). In contrast the binding affinities of the intermediate complexes with and without the abasic group were the same or of similar magnitude (Table ); for example, the K values of DNA-I:IIaP(T) and DNA-I:IIaP(D) were the same within error (4 ± 3 x 10 4 and 6 ± 3 x 10 4 , respectively). These results confirmed that an abasic group in the DNA system lowered the At what temperature lower than the complex's melting temperature were the thermodynamic parameters measured from the ITC analysis of various DNA complexes?",approximately 5 °C,rag_qa
1438,"Introduction:The cyclophane family which consists of two or more aromatic rings held together in a face-to-face arrangement by specific linkages is a topic of significant research interest when it comes to the construction of functional π systems in the field of optoelectronics, 1,2 nonlinear optic materials, 3 biosciecnes 4 and supramolecular chemistry materials. These functional materials based on [2,2] paracylophane exhibit cofacially π-stacked aromatic systems, and show optoelectronic properties holding intramolecular through space conjugation and charge transfer features. 1, The extraordinary face-to-face arrangement of two slightly-bent aromatic rings, with a short distance of 2.83-3.09Å while the typical π -π stacking distance of graphite is 3.35 Å. This shorter inter-ring distance leads to strong orbital overlap allowing an effective transannular charge transfer between the phenyl rings. This results in efficient charge and energy transfer within the [2,2] paracylophanes skeleton via through-bond and space channels. In addition to these special properties its synthetic diversities and feasibility of its derivative provide an opportunity to investigate the structural relationship in terms of its orientation, and functionalization as through-space conjugation is highly sensitive to the molecular geometry and electronic structures. This charge delocalization and energy transfer was explained by theoretical results which indicate the energy band gap between the molecular orbital of [2,2] paracyclophane is 3.72 eV which is about 1.4 eV smaller than that of benzene (5.15 eV), demonstrating it is more effective and expansive π-conjugated What is the short distance between the two slightly-bent aromatic rings in the face-to-face arrangement?",2.83-3.09 Ångstroms,rag_qa
1439,"Effect of the Initial Dye ConcentrationThe present study investigated the efficacy of photocatalytic dye removal at three distinct initial concentrations, namely 10, 15, and 20 mg/L. The experimental parameters utilized were as follows: At a temperature of 25°C, with a catalyst concentration of 300 mg/L, the pH was measured to be 5.2. As depicted in Fig. , elevating initial concentrations resulted in a decrease in removal rates during the initial stages of the process, which aligns with our expectations. As the concentration of dye increases, the removal rate decreases due to a higher number of dye molecules competing with the same quantity of OH . radicals. The phenomenon observed in the photocatalytic process is that the concentration of hydroxyl radicals experiences a decrease https://doi.org/10.26434/chemrxiv-2024-c8g75 ORCID: https://orcid.org/0000-0003-2811-1872 Content not peer-reviewed by ChemRxiv. License: CC BY-NC-ND 4.0 related with an increase in the concentration of dye. The aforementioned statement implies that higher concentrations of dye necessitate an augmented presence of OH . radicals and prolonged reaction periods in the course of the oxidation mechanism. The visual representation results of the photocatalysis process on RO16, MO, and RhB dye solutions were presented in Fig. , depicting the solutions before and after the treatment. Similar results were recorded in the photocatalytic degradation of organic dyes such as MO and reactive red dye 120 (RR120) in aqueous media . The SEM was utilized to examine the surface morphology of UiO-66-NDC, as depicted in Fig. How does the photocatalytic dye removal rate at an initial concentration of 10 mg/L compare to that at 20 mg/L?",The removal rate at 10 mg/L is higher than at 20 mg/L.,rag_qa
1440,"Undeniably, the governmental policies aimed at abating carbon emissions in mobility are of great importance, too.The requirements for introducing hydrogen for powering MDVs and HDVs are similar to LDVs, although these vehicles present challenges (in particular for HDVs) due to the more stringent operational requirements with respect to LDVs. For example, while an average LDV might drive ~20.000 km per year, a long-haul truck drives at least three times more (~60.000 km/year) and the overall number of driven with an HDV before decommissioning is significantly higher than for an LDV. The increased lifetime and operating hours of an HDV mean that the current generation of PEM fuel cells (that were perfected for LDVs as it was the primary driver for their development) cannot follow the more stringent requirements for HDVs (and some MDVs as well). In this context, there are current efforts by companies such as Hyundai, Toyota, and Nikola that seem to bridge these constraints by developing next-generation PEM fuel cells for heavy duty mobility. How many kilometers does an average personal car drive per year?","An average personal car drives approximately 20,000 kilometers per year.",rag_qa
1441,"minutes to fully dissolve the purple solid. The absorbance at 570 nm was recorded using a Molecular Devices SpectraMax M2 precision microplate reader. DMEM medium only and DMEM medium containing growing cells were used as the blank and positive controls, respectively. The experiment was repeated three times independently. The percentage of cell viability was calculated from % cell viability= A 570 sample -A 570 blank A 570 control -A 570 blank ×100Bacteria killing kinetics: S. aureus, E. coli and V. anguillarum cultured to the stationary phase were diluted with MH medium to a concentration of 2×10 5 CFU/mL for use. The suspension was mixed with K18S4 or thiamphenicol solution in an equal volume at a final concentration of 2×MIC, and then the mixture was incubated at 37 °C or 30 °C . An aliquot of 20 μL of the bacteria suspension was taken out at 0, 10, 30, 60, 120, 240 minutes during the incubation and diluted to a suitable bacterial concentration and then spread on an agar plate. Finally, the agar plates were incubated at 37 °C or 30 °C for 18 hours, and the percentage of survival colonies at different time points can be calculated after counting CFU.Drug resistance test: S. aureus, and E. coli cultured to the stationary phase were diluted with MH medium to a concentration of 2×10 5 CFU/mL for use. K18S4 or antibiotic was added to the bacteria suspension to a final concentration of 0.5×MBC. The resulting mixture was incubated at 37 °C for 24 hours under shaking at 200 rpm.Then the suspension was diluted 400 times with MH medium again, and another round of co-cultivation of antibacterial agent with bacteria was carried out. The cycle was repeated every 24 hours and the change of MIC and MBC value was detected every 4 days. The concentration of K18S4 and antibiotics was adjusted and maintained at 0.5×MBC according to test results. The growth generation of bacteria treated with K18S4 or antibiotic was calculated according to the following Why was the concentration of K18S4 and antibiotics adjusted and maintained at 0.5×MBC according to test results?",The concentration of K18S4 and antibiotics was adjusted and maintained at 0.5×MBC based on test results to ensure effective control of bacterial growth while monitoring the change of MIC and MBC values every 4 days.,rag_qa
1442,"measured separately to extract I and build the Stern Volmer plot. We decided to take advantage of the parallelization offered by 96-well plates to propose a Stern-Volmer plate design which involves increasing quencher concentration moving down a column, with a different quencher (or replicate) in each column (Figure ). Multichannel pipettors enabled the rapid dispensing of each component across the entire plate. To maintain a strict inert atmosphere around the samples, the entire sample preparation and measurement was performed under inert atmosphere inside a nitrogen filled glovebox in constant purge mode. This was made possible by the small footprint of the fluorescence plate reader, which can easily be introduced into a glovebox. To validate this design, we sought to test our approach by comparing Ksv values obtained with our workflow to values reported in the literature. We probed the quenching of (2,2'-Bipyridine)bis[2pyridinyl-N)phenyl-C]iridium(III) (Ir(ppy)3) by diethylbromomalonate, bromoacetonitrile and indole in dichloroethane (DCE) and observed similar trends in the quenching values, with diethylbromomalonate exhibiting a higher Ksv than bromoacetonitrile by a factor of 1.7 (in the original report, the factor is 2) and indole showing virtually no quenching (Figure ).  However, we measured higher quenching constants overall by a factor of ~2. This difference is likely because of our ability to consistently maintain the sample in an inert atmosphere throughout the entire measurement using this workflow.With this positive validation result in hand, we sought to showcase the magnitude of quenching data accessible through this high-throughput method. We decided to focus on generating Stern Volmer constants for a library of commonly used photocatalysts and quenchers in a rapid fashion. We automated the plate preparation by How does the Ksv value of diethylbromomalonate compare to that of bromoacetonitrile?",The Ksv value of diethylbromomalonate is higher than that of bromoacetonitrile by a factor of 1.7.,rag_qa
1443,"by the fine interplay of the lower stability of the zinc paddle wheel unit compared to the copper paddle wheel unit and the higher rigidity of the H4FBCDC linker (DUT-140) compared to the H4BBCDC linker (DUT-49). The more rigid H4FBCDC linker does not even allow a small contraction of the network due to desorption stress and capillary forces before the coordination bond within the zinc paddlewheel breaks. For DUT-49(Zn) in comparison, the difference between the paddlewheel stability and the linker rigidity is exactly this much smaller a contraction can happen before the coordination bond breaks.This finding leads to the assumption that a linker with smaller rigidity than that of DUT-49 linker could lead to a network that shows a full contraction before amorphization while solvent evaporation. How does the stability of the zinc paddle wheel unit compare to that of the copper paddle wheel unit?",The stability of the zinc paddle wheel unit is lower than that of the copper paddle wheel unit.,rag_qa
1444,"Hydrogen in mobilityMobility has been the most discussed application of hydrogen in the past decades. Since the surge in interest by US-based car manufacturers to develop hydrogen cars in the 1990's, hydrogen has ever since been promoted as a substitute for gasoline and diesel (and to a lesser extent, for liquefied petroleum gas, LPG, and liquefied natural gas, LNG). As is the case for industrial end-users looking for a substitute to fossil-fuel combustion, hydrogen could be used in an internal combustion engine (ICE), although the vehicle would probably need to be adjusted to fze the hydrogen consumption. The other main applications for extracting energy from hydrogen are proton exchange membrane (PEM) fuel cells, considered mainly due to their higher efficiency (~50%) with respect to ICEs (~30%); the operation of PEM fuel cells has already been extensively covered in the literature. There are several kinds of mobility applications including LDVs (light-duty vehicles i.e., passenger cars), MDVs (medium-duty vehicles e.g., vans, public transport buses), and HDVs (heavy-duty vehicles like long-haul trucks and coaches).Regarding LDVs, fuel cell vehicles have existed in the market for longer than a decade, with Japanese and Korean car manufacturers being the most prominent in the market. The main challenge with respect to LDVs is the availability of hydrogen refueling stations (HRSs), although the current support for hydrogen-based mobility has accelerated the HRS market, from 330 stations available in 2017 to 540 in 2020. Besides the infrastructure availability, the cost of the LDVs fuel cell and hydrogen as fuel are considered a challenge to be overcome by the development of both suitable transport and storage infrastructure. Undeniably, the governmental policies aimed at abating carbon emissions in mobility are Which are more efficient, proton exchange membrane fuel cells or internal combustion engines?",Proton exchange membrane fuel cells are more efficient than internal combustion engines.,rag_qa
1445,"IntroductionThere is no denying that technology has revolutionized our lifestyle in recent decades with the development of many ""smart"" devices. Technology companies worldwide are constantly pursuing more sophisticated versions of these devices to keep up with the highly competitive consumer electronics market. An indispensable component of ""smart"" devices is the display, which is a technology that is continuously raising the bar to achieve more realistic display performance. The current global display market is segmented into two primary technologies: liquid crystal display (LCD) and organic light-emitting diode (OLED) display. LCD is currently the most ubiquitous display due to its good image quality, reasonable price, and energy efficiency. However, scientists' insatiable appetite for game-changing technologies has led to the discovery and commercialization of LCD's only competitor -OLED technology. OLED has excelled over the current LCD technology in several display metrics, such as lower power consumption, wider viewing angle, expanded color gamut, faster response time, and higher contrast ratio, among others. Such distinctive and unprecedented display features have enabled the modern OLED display to deliver incredibly realistic images. OLED is also at the forefront of the ultra-thin, lightweight, flexible, foldable, and even rollable display, making it the most futuristic display technology in the current market. Thus, OLED is considered the most exciting and promising display technology that is progressively replacing LCD in many existing applications.OLED can still be considered an emerging technology; there is How does the power consumption and viewing angle of OLED compare to that of LCD?",OLED has lower power consumption and a wider viewing angle compared to LCD.,rag_qa
1446,"Results and DiscussionA. Comparison to Experiment. By tuning the photon energy and thereby the kinetic energy of the ejected photoelectrons, 63 liquid microjet photoelectron spectroscopy has been used to measure the concentration profile (versus depth) of ions at the air/water interface. In other measurements, the concentration dependence of the photoelectron yield of aqueous aniline was found to correlate with the surface concentration inferred from surface tension measurements. If the ionwater hydrogen bonds are different at the interface as compared to those in bulk water, then the VIE might provide a probe of these structural changes. Indeed, comparison of the valence photoelectron spectra of the liquid and vapor phases of water suggests that spectral shifts engendered by hydrogen bonding are different depending on the orbital that is ionized, and the convergence tests VIEs for aqueous anions computed from bulk (isotropic) and interfacial (slab) simulations, in comparison to experimental VIEs from Ref. 86. The diagonal line indicates agreement between theory and experiment. Calculations were performed at the ωB97M-V level using nonequilibrium PEqS boundary conditions, and each data point represents an average over 51 snapshots extracted from the MD simulation. The corresponding numerical data are provided in Table .in Fig. indicate that the VIE is sensitive to short-range ion-water hydrogen bonding. There has been little effort to investigate interfacial effects on VIEs, however, except in the special case of e -(aq), and in one preliminary What might the VIE provide if the ion-water hydrogen bonds are different at the interface compared to those in bulk water?",The VIE might provide a probe of the structural changes.,rag_qa
1447,"INTRODUCTIONNature has developed strategies for the generation of highly reactive intermediates for the control of reactions in the synthesis of complex secondary metabolites. Synthetic approaches that mimic biosynthetic pathways often encounter challenges in reproducing the elegance of these evolved methods, at times requiring blocking groups to achieve site-selectivity, protection of sensitive functional groups, and harsh or forcing conditions to access reactive intermediates. Ortho-quinone methide species (o-QM, 4) have been implicated in the biosynthesis of multiple families of natural products, as these versatile intermediates can readily participate in inverse electron-demand Diels-Alder (IEDDA) or 1,4-addition reactions. These valuable and reactive intermediates have been used in the synthesis of a diverse array of natural products and bioactive compounds. Several synthetic strategies have been developed to access o-QMs through the oxidative functionalization of phenolic substrates to generate o-QM precursors (Fig. ). These methods typically involve the installation of a benzylic leaving group, followed by prolonged heating of the precursor to generate the corresponding o-QM. <ref type=""bibr"" Why do synthetic approaches that mimic biosynthetic pathways often encounter challenges in reproducing the elegance of naturally evolved methods?","Synthetic approaches often encounter challenges in reproducing the elegance of naturally evolved methods because they sometimes require the use of blocking groups to achieve site-selectivity, protection of sensitive functional groups, and harsh or forcing conditions to access reactive intermediates.",rag_qa
1448,"State-of-the-Art Ammonia Production: Capacity, Cost, LocationThe current Haber-Bosch process produces ammonia in a centralized manner. Haber-Bosch facilities are currently built in locations that have access to natural gas and are close to chemical industrial centers. The cost of ammonia production today is heavily influenced by the scale of production and the price of natural gas (Figure ). Smaller production scales result in higher production costs due to limited economies of scale, equipment costs, and labor costs that do not decrease proportionately with the scale. Ideally, Haber-Bosch facilities operate on production scales in the range of thousands of metric tons per day, enabling them to achieve production costs as low as 250 USD/t N H 3 when natural gas prices are low (∼ 2 USD/MMBtu). However, as production scales decrease (∼ 50 tpd), the production cost can increase by more than five times to 1,300 USD/t N H 3 . Moreover, even at large production scales, the production cost of ammonia is highly sensitive to natural gas prices. In early 2022, natural gas prices went from around 2 USD/MMBtu to over 40 Given the centralized nature of the Haber-Bosch process, there are fewer than a hundred production facilities worldwide. These facilities are predominantly located in rich countries that have access to inexpensive natural gas and advanced chemical infrastructure. The average distance between the Haber-Bosch facilities and farms is around 1,200  km. However, it is important to note that despite the presence of nearby Haber-Bosch facilities, certain regions in the world still struggle to meet their regional demand for ammonia. This can be attributed to various factors such as limited infrastructure, inadequate access to resources, or economic constraints. In such cases, the proximity of centralized production facilities may not be sufficient to address the specific What is the cost of ammonia production per metric ton when the production scale is around 50 metric tons per day?","The production cost can increase to 1,300 USD per metric ton.",rag_qa
1449,"Figure 3 .3Figure 3. Cross-catalytic replication of F-DNA-I or F-DNA-II at 30 ℃ with T4 DNA ligase. (A) Self-replication is initiated by 14 nM of DNA-I and (B) 0 nM DNA-I (initial template). The red circle represents the formation of F-DNA-I while the green triangle represents the formation of F-DNA-II. The data were fitted with KinTek Explorer. Experimental conditions: 1.4 µM of Ia(+2) with extended two bases (11 nt), 2.8 µM of IbP, IIaP which contains the abasic group, and IIbF with fluorescein labeling. T4 DNA ligase (2,000,000 CEU /mL, 1 µL) was used in the reaction (total volume of 15 µL). A 50 mM Tris-HCl buffer containing 10 mM MgCl2, and 1 mM ATP (New England Biolab) were used. Cycle II DNA-I + IIaP ⇋ DNA-I•IIaP DNA-I•IIaP + IIb ⇋ DNA-I•IIaP•IIb DNA-II + Ia ⇋ DNA-II•Ia DNA-II•Ia + IbP ⇋ DNA-II•Ia••IIa•IIb → DNA-I•DNA-II DNA-II•Ia•IbP → DNA-II•DNA-I kcat 0.3 ± 0.1 s -1 Product Duplex DNA-I + DNA-II ⇋ DNA-I•DNA-II k+2 1.0 ± 0.2 x 10 5 M What concentration of DNA-I initiates self-replication in part A of the experiment?",14 nM,rag_qa
1450,"MethodsReaction considered in this study is the isotope exchange reaction among H 2 and D 2 , with gold (Au) nanoparticles supported on silica particles as a catalyst, represented by the following equation:H 2 (g) + D 2 (g) ----2 HD(g)(1)The catalyst was prepared using wet chemical deposition and precipitation method followed by heat drying, as described in the literature. This resulted in formation of the catalyst in the form of a dry powder. Characterization was carried out using diffuse reflectance measurements where a strong plasmon absorption band was observed at 520 nm (see SI-1), confirming the presence of Au nanoparticles in size range of 10 to 20 nm. In a typical experiment, a loosely packed bed of catalyst was placed in the reaction chamber and purged with dry nitrogen for a few hours and subsequently, the reaction chamber was evacuated. Following this, H 2 and D 2 gases (both 99.99% pure) were filled in equal amounts with a total pressure of 1 bar. Reaction was carried out in a closed system (with intermittent sampling), either by heating the catalyst bed using a heater under dark conditions (thermal)or under light illumination of the catalyst bed (light-induced).A schematic diagram of our experimental setup is shown in figure (left panel). It consists of a custom-made stainless steel reaction chamber equipped with several gas inlets mbar (sampling off). For monitoring progress of the reaction, a small part of gas mixture (less than 1 %) from the reaction chamber was sent into sampling chamber via the solenoid valve. This valve was typically operated with a pulse duration of 100 microseconds (approx) at 30 Hz repetition rate for a duration about 60-100 sec. These settings ensured that there is a steady state build up of gas pressure in the What is the step before purging with dry nitrogen in the process of setting up the experiment?",Placing a bed of catalyst in the reaction chamber,rag_qa
1451,"barrier and TST was also evaluated. As shown, the TST underestimated the k by 38.8% at 300 K, and increased dramatically to 184.4% when temperature is raised to 900 K. In contrast, the free energy differences (noted as ""PMF point"" approach in Figure ) show an opposite trend with the change of temperature, mainly due to the lack of two in-plane modes considered in free energy calculations. It is also found in Figure that, different to TST rates based on PMF barriers, the directly calculated rates from diffusion time of MD trajectories show an obvious non-Arrhenius property, which should be close to the practical motif of an elementary process in heterogeneous catalysis.  By what percentage did the TST underestimate the k at 300 K?",38.8 percent,rag_qa
1452,"Elst ( )IndFor the other complexes, the use of the 3-ζ basis sets in the literature and SAPT data introduces a basis set incompleteness error. The MP2+δ(T) values reported here should be of significantly higher accuracy:the energies are calculated at the respective fully-relaxed minima, and the correlation is obtained from larger basis sets, as well as extrapolated towards the complete basis set limit. A set of experimental estimates of the binding energy is obtained from experimental rotational constants (B, C) and is also shown in Table . A diatomic approximation is used to estimate the force constant between the two monomers (k s ) from the centrifugal distortion constant (Eq. ( )). Then this force constant is used to fit a Lennard-Jones model (Eq. ( )). 41k s = 16π 2 µ 2 R 2 cm (3B 4 + 3C 4 + 2B 2 C 2 ) hD J(3)D E = - 1 72 k s R 2 cm (4)Here R 2 cm is the center-of-mass separation of the monomers obtained from the experimental groundstate geometries (r 0 ), µ is the reduced mass of the complex, h is the Planck constant, and D J is the centrifugal distortion constant. While the R 2 cm should be derived from the equilibrium geometries, , see Table in the Supporting information. The rotational and centrifugal constants are taken from the original publications. Where necessary, the constants are refit with Watson's S-reduced Hamiltonian 42 using Kisiel's Convc Why should the MP2+δ(T) values reported here be of significantly higher accuracy?","The MP2+δ(T) values should be of significantly higher accuracy because the energies are calculated at the respective fully-relaxed minima, and the correlation is obtained from larger basis sets, as well as extrapolated towards the complete basis set limit.",rag_qa
1453,"are a valuable part of scientific discourse and should be cited where appropriate, ideally using a format that indicates the work's preprint status. The default recommended citation format provided on ChemRxiv, obtained by clicking ""Cite"" on a preprint page, does so by appending the word ""Preprint"" to the end of the citation. In this way, it is clear that the referenced record is not peer-reviewed, but still allows credit to the researchers responsible for the work and provides a ready link for interested readers. Authors are encouraged to cite the most recent version of a given work available at the time of publication whenever possible to aid readers of their work. That said, there are times when the preprint version differs significantly from the published version, giving an author valid reason for citing the preprint alongside the peer-reviewed final version (such as when referring to figures, data files, or discussion that may have been removed during the editorial process at the journal, often due to length limitations or other journal specific requirements). Editors might handle this by engaging authors in a dialogue about motivations for choosing to cite a preprint when there is also a published article available. It can be noted that the citation records are merged in several metadata repositories once the preprint is published in a journal.The ChemRxiv team extends our warmest gratitude to our authors and readers for an incredible first year. Watching the chemistry community demonstrate enthusiasm for preprints, and collecting feedback from satisfied authors and readers has made for an inspirational launch year at ChemRxiv. We look forward to the opportunity to serve the global community of authors and readers even more in the coming year. We welcome your feedback and comments via email at admin@chemrxiv.org.<graphic Why might an author choose to cite a preprint version alongside the peer-reviewed final version of a work?","An author might choose to cite a preprint version alongside the peer-reviewed final version when the preprint contains figures, data files, or discussions that were removed during the journal's editorial process, often due to length limitations or other journal-specific requirements.",rag_qa
1454,"1.7 V must be applied to overcome the sluggish kinetics of the oxygen evolution reaction (OER), which is the bottleneck of water splitting. Even the most efficient OER electrocatalysts to date show significant overpotentials (up to 0.4 V), which leads to a significant amount of energy being spent on producing oxygen, a product with low market value. As a result, the deployment of the green hydrogen production market is hindered: green hydrogen currently accounts for only 4% of the overall production worldwide, equivalent to 3.8 Mt in 2021. Interestingly, this is in line with the amount of electricity produced worldwide using solar PV, accounting for 3.6% (179 TWh in 2021). Therefore, boosting the largescale production of green hydrogen requires the parallel optimization and scale-up of both solar PV and electrolyzers. Value-added oxidation reactions are an attractive pathway to further reduce green hydrogen production costs by reducing energy consumption and adding market value. Biomass electrolysis offers a potential solution to replace the sluggish OER at the anodic side of (photo)electrolyzers with the more favorable organic molecule oxidation, which could lead to a more efficient production process. The hydrogen produced in this way is still considered ""green"" since biomass is recognized as a CO2-neutral, abundant, and renewable substitute for fossil fuels. Additionally, the rich proton content in most biomass building blocks makes it an effective H2 carrier. Compared to water electrolysis, the electrolysis of biomass feedstock to generate H2 requires less theoretical electricity consumption, as previously reported <ref type=""bibr"" Why could biomass electrolysis lead to a more efficient hydrogen production process compared to traditional water electrolysis?","Biomass electrolysis could lead to a more efficient hydrogen production process because it replaces the sluggish oxygen evolution reaction at the anodic side of (photo)electrolyzers with the more favorable organic molecule oxidation. This process requires less theoretical electricity consumption and utilizes biomass, which is a CO2-neutral, abundant, and renewable substitute for fossil fuels.",rag_qa
1455,"Genetic algorithm performance initialized from previous model parametersWhile section 3.1 demonstrated the power of the genetic algorithm to optimize network Hamiltonian parameters from very weak initial guesses, here we show that, in some cases, the genetic algorithm also offers performance improvements by further refining previously parameterizations of network Hamiltonian models . In these applications, the zeroth generation was created by centering a randomly distributed point cloud in parameter space around parameters for each fibril topology, which were previously published by Grazioli et al . The results of these parameter evolutions, carried out on a 48 node system, are shown in Figure . The evolution of the 1,2 2-ribbon is highlighted, as it is both the amyloid fibril topology most commonly observed in nature , and it exhibited a substantial increase in fibril fraction as a result of applying our genetic algorithm. The distributions were generated by carrying out 200 simulations on the highest fibril fraction-producing parameter from each generation.  As a precaution to rule out the possibility that the genetic algorithm had converged on ideal parameters for smaller systems that might not scale to larger systems, the best generations from the 48 node evolutions for each of the 5 fibril types were then used as the first generation for an additional evolution squence carried out on a 256 node system. It should be noted, however, that scaling network Hamiltonian models to accommodate different system sizes can often be accomplished by simply scaling the edge paramter via a Krivitski offset . In this case the Why does the genetic algorithm offer performance improvements when further refining previously parameterized network Hamiltonian models?","The genetic algorithm offers performance improvements by further refining previously parameterized network Hamiltonian models because it starts from a more informed point in the parameter space, allowing for more precise adjustments and optimizations in subsequent generations.",rag_qa
1456,"to spectra acquired from CHO cells on soft and stiff functionalized PA gels on the commercial substrates from Thorlabs (Figure .a). The most obvious difference between the four spectra is the lower intensity of the broad peak at 850 cm -1 in the spectra of the cell on the soft PA gel attached to the custom substrate. Because this feature is absent in the spectra of the stiff PA gel on a custom substrate, it is not likely due to either the custom substrate itself or to differences in the reagents used to attach the photopolymerized and thermally polymerized gels to the custom substrate and commercial substrate, respectively. Instead, we attribute the low intensity of the broad peak at 850 cm -1 in the spectra acquired from the soft PA gel on the custom substrate to a low degree of polymerization within this gel. This interpretation is supported by our observation that the intensity of the broad peak at 850 cm -1 increases with the UV exposure time (Figure .b), and prior reports that assign the spectral peaks at 830-850 cm -1 to polyacrylamide .Comparison of the average spectra acquired from cells on each combination of PA gel stiffness and substrate (Figure .b) reveals the spectra acquired from both the custom substrate and the commercially available (Thorlabs) substrate are roughly comparable. However, the average spectra from CHO cells on the custom substrate have higher standard deviation.Because photopolymerization produces gels with a larger range of stiffness than thermal polymerization, this higher variance is due to the use of photopolymerization to create the PA gels on the custom substrates and thermal polymerization to create the PA gels on the substrates purchased from Thorlabs.  What is the most obvious difference between the four spectra?",The lower intensity of the broad peak at 850 cm -1 in the spectra of the cell on the soft PA gel attached to the custom substrate,rag_qa
1457,"charges polarize in response to their chemical environment (for example, the presence of electron donating or withdrawing groups). Bespoke charges are usually assumed to be compatible with the fixed Lennard-Jones parameters of the force field, although these themselves have also been shown to be dependent on the local environment of the atom. Although proteins must also experience polarization effects in both the charges and Lennard-Jones parameters, protein force field parameters have always, to date, been assigned from a transferable library. This leads to an inconsistency in the parametrization strategy used for protein force fields and bespoke small molecule force fields. This is potentially problematic when studying properties that depend on the electrostatic potentials of proteins, such as their interactions with small molecules, and there is no clear way around this using traditional force field fitting methods.To improve the consistency between charge and Lennard-Jones parameters, and also reduce the reliance on fitting to experimental data, one could either directly fit non-bonded MM parameters to reproduce quantum mechanical (QM) energies and forces, or derive the non-bonded parameters of the force field directly from QM. In the latter approach, the QM interaction energy may be broken down into physically motivated components using intermolecular perturbation theory, though these methods are limited to quite small system sizes. What action is taken if one chooses to derive the non-bonded parameters of the force field directly from quantum mechanics?",The QM interaction energy may be broken down into physically motivated components using intermolecular perturbation theory.,rag_qa
1458,"target=""#b45"">[46] is found to correlate with surface propensity and can be used to rationalize why polarizable but multivalent ions such as SO , SO 2- 3 , CO 2- 3 , and PO prefer the bulk environment, whereas soft anions such as I -, ClO - 4 , SCN -, and NO - 3 exhibit varying degrees of surface propensity. 1 Surface-selective second harmonic generation (SHG) experiments of soft ions at the air/water interface sug- * herbert@chemistry.ohio-state.edu gest an enhanced free energy of adsorption, whose magnitude is on the order of a water-water hydrogen bond. Studies of aqueous halides using vibrational sum-frequency generation (VSFG) report significant distortion of the hydrogen-bonding network at the interface, in the case of the the heavier halides, as indicated by a redshift in the O-H stretching band of water. Shifts in the O-H region of the infrared are also reported in the presence of oxyanions XO - 3 (X = Cl, Br, I). The present work considers interfacial anion hydration in the context of solution-phase photoelectron spectroscopy via liquid microjets. <ref type=""bibr"" Why do polarizable but multivalent ions such as SO4, SO3 2-, CO3 2-, and PO4 prefer the bulk environment, whereas soft anions such as I-, ClO4-, SCN-, and NO3- exhibit varying degrees of surface propensity?","Polarizable but multivalent ions prefer the bulk environment due to their properties, while soft anions exhibit varying degrees of surface propensity because surface-selective experiments suggest an enhanced free energy of adsorption for these ions.",rag_qa
1459,"Introduction3-Substituted cyclobutenes open, under thermal conditions, in a conrotatory fashion to generate 1,3-dienes. The substituent ends up on a trans or a cis double bond in the product diene depending on its electronic nature in a process termed torquoselectivity. Overall, (a) an electron releasing substituent (ERS) is demonstrated to rotate outward to allow it reside on a trans double bond as in the transformation 1→2 and (b) an electron withdrawing substituent rotates inward to allow it reside on a cis double bond as in the transformation 3→4 as shown in Figure . During the investigation of torquoselectivity of ring opening from the differential transition state energies, Houk predicted inward rotation of the formyl (CHO) and nitroso (NO) groups and outward rotation of the nitro (NO2) group. Houk asserted that NO2 was a relatively poor resonance acceptor from a comparison of the Taft R o values. That NO2 was a poorer resonance acceptor than NO and CHO caught our attention for our own recent interest in torquoselectivity. We felt the contrary and, thus, chose to investigate. The relative resonance accepting ability of NO2, NO and CHO has not been systematically investigated till date. It is important to note that while 3-CHO-cyclobutene opens exclusively inward, the experimental selectivities of 3-NO-and 3-NO2-cyclobutenes are not reported. Figure . The outward and inward openings of 3-substituted cyclobutenes 1 and 3 Computational methods. All the geometry optimizations were carried at the MP2/cc-pVTZ//MP2/6-31G(d) level at 298.15 K using Gaussian 09 set of programs. Results and Discussion. In the context of torquoselectivity Which substituent is demonstrated to rotate outward to allow it to reside on a trans double bond as in the transformation 1→2?",An electron releasing substituent (ERS),rag_qa
1460,"I. INTRODUCTIONQuantum computing promises to deliver new technology for solving complex problems that are beyond the capability of conventional classical computers . Particularly exciting is the potential use of quantum computing in quantum chemistry. Electronic structure calculations provide fundamental information about matter and are essential for research in chemistry, physics, and material science. Unfortunately, the computational complexity of finding the exact solution of the electronic Schrödinger equation scales factorially with the system size, limiting predictive power of quantum chemistry. This unfavorable scaling arises because of the quantum entanglement of electronic degrees of freedom in many-body wavefunctions. Because the wavefunction is a quantum object, one may expect that it could be encoded on a quantum device more effectively than on classical devices 1 , however, the exact details of effective quantum algorithms for solving the electronic Schrödinger equation remain elusive.The main task of an electronic structure calculation is finding the eigenvalues of given molecular Hamiltonian (i.e., electronic energies). One practical quantum algorithm for molecular simulations is called the quantum phase estimation (QPE) algorithm . QPE-a quantum algorithm for evaluating eigenvalues of a Hermitian operator Ĥ-was expected to lead to an exponential speed-up of quantum simulation relative to classical algorithms. However, a disturbing feature of QPE is the large number of quantum operations that are needed to achieve the target precision: O(p -1 ) successive operations of e i Ĥt are needed for precision p. To execute this Why does the computational complexity of finding the exact solution of the electronic Schrödinger equation limit the predictive power of quantum chemistry?",The computational complexity of finding the exact solution of the electronic Schrödinger equation limits the predictive power of quantum chemistry because it scales factorially with the system size. This unfavorable scaling arises due to the quantum entanglement of electronic degrees of freedom in many-body wavefunctions.,rag_qa
1461,"calculations [Gaussian 16, M06/def2-tzvpp//B3LYP/6-31G(d,p) + SDD for Ni with toluene as solvent (IEF-PCM)] (Scheme 6, bottom). 14 Interestingly, dinuclear species 2 bearing a C-Ni s-bond at C2 of the naphthalene ring was slightly lower in energy (1.1 kcal/mol) than its C1-Ni analogue 1. However, the energy difference between 1 and 2 was not significant enough to ensure exclusive formation of the latter, thus reinforcing the results illustrated in Scheme 4. DFT calculations revealed that ""ring-walking"" of 1 en route to 2 might occur via 1,2-hydride shift via an energetically-favorable transition state TS1 (26.9 kcal•mol -1 ) in which C-H bond-cleavage is enabled by formation of a Ni-H bond. Interestingly, the shifting hydrogen atom is shared by the two Ni centers at unsymmetrical distances of 1.5 and 1.9 Å and by the C2 carbon atom (1.6 Å). An otherwise similar TS2 was located by starting with 2 as precursor instead with an activation barrier of 22.9 kcal•mol -1 . Putting these results into perspective, the 1,2-hydride shift might not occur directly from carbon to carbon, but rather in a two-step process via the intermediacy of Int-1 possessing a µ-hydride bridge between the two Ni centers. Unfortunately, all our attempts at either isolating Int-1 or detect the formation of the highly shielded bridging µ-hydride by NMR spectroscopy were unsuccessful, suggesting that these species might not be particularly stable in solution. This notion gains credence by the kinetically instability found for Int-1, possessing a higher energy when compared to both 1 and 2 (>17.0 kcal•mol -1 ), thus precluding its isolation or detection by conventional analytical techniques. The results compiled in Schemes 4 and 5 suggest that a nickel translocation throughout the arene backbone might hold promise to establish a new rationale for enabling C-C bond formations of aryl pivalates at remote C(sp 2 )-H sites. Thus, we turned our attention to study Where was the C-Ni s-bond located in dinuclear species 2 that made it slightly lower in energy than its C1-Ni analogue?",C2 of the naphthalene ring,rag_qa
1462,"MTD) simulations ""static"" metadynamics (sMTD)is designed to work fully automatic and to provide intermediate ensembles for entropy extrapolation as described above. For the input structure, the run time t of the biased MD is determined automatically from a covalent and non-covalent flexibility measure (see Sec. 4.4 and the Supporting Information). To create an initial structural ensemble, 24 metadynamics (MTD) simulations are conducted with several different bias parameters as in the default CREST runtype. The structural ensemble obtained from this step is later used as the reference to calculate S conf (0) (see Eq. 15). Structures are sorted according to their relative energy, structural Cartesian RMSD, and rotational constants to distinguish between unique conformers and degenerate rotamers, as described in Ref.56. conf , an extrapolation as described in Sec. 3.1 is conducted. This new algorithm in CREST can also be used for normal conformer search with the keyword --v4. with the respective DFT methods. In such cases, we suggest to use the S msRRHO value obtained for the lowest DFT conformer and corresponding S conf from the GFN ensemble. If the lowest GFN and DFT conformer structures agree qualitatively, this approximation seems to be reasonable according to our experience.A problem may appear if the rather approximate PES used in CREST (here GFN2-xTBor GFN-FF) is substantially different from the DFT PES (here B97-3c or B3LYP-D3/def2-TZVP). This is indicated by different lowest-energy conformers and significant energeticre-ordering of the CREST ensemble obtained with the GFN methods after refining (re-optimizing) What is the step before using the structural ensemble as the reference to calculate S conf (0) in the process of creating an initial structural ensemble?",24 metadynamics simulations are conducted with several different bias parameters.,rag_qa
1463,"Green hydrogenGreen hydrogen is produced by using water and sunlight (or renewable-driven electricity). There are mainly three types of solar-driven water electrolysis processes: photocatalytic (PC) water splitting, photoelectrochemical (PEC) water splitting, and photovoltaics (PV) combined with electrolysis. Among the above three approaches, PV-driven water splitting already reaches relatively high TRLs (TRL 7), with recently demonstrated solar-to-hydrogen (STH) efficiencies up to about 20%. Higher efficiencies are foreseen in the near future using tandem solar cells based on improved hybrid organicinorganic perovskite light absorbers. Recently, the certified solar to electric power conversion efficiency (PCE) tandems of lead halide perovskite with silicon has reached 32.5 %, a value previously achieved only by expensive III/V semiconductors. Figure reports the AM0 and AM1.5 solar spectra, together with the portion of the spectrum accessible by a double junction, tandem perovskite/Si cell (see Figure caption for details). The integration of the AM1.5 spectrum up to the NIR cutoff (1107 nm) set by the Si bottom absorber returns an accessible photon flux of about 2.46 × 10 21 s -1 •m -2 . Given an PCE of 30%, the photon flux effectively converted into electricity (~7.38 × 10 20 s -1 •m -2 ) generates a current density of almost 120 A•m -2 , provided by the PV module to the electrolyzer (for this estimation, the PCE was considered equal to 30% for both absorbers in the tandem device). Hence, there is the need to develop electrocatalysts able to provide current densities of about 20 mA cm -2 with minimal overvoltage losses, i.e. less than 0.3 V for What is produced by using water and sunlight or renewable-driven electricity?",Green hydrogen,rag_qa
1464,"I 13 .13! N , â, â † , â † â { } I ! N , â, â † , â2 ,( â † ) 2 â † â { } (a † a) 2 electronic sub-space. In the minimal set we find that for our toy model the operators have Lagrange multipliers that can be neglected as shown in Fig. This is unlike the operators that are quite dominant. The difference is due to that the electronic transition is accompanied by a gain or loss of one vibrational quantum as can be seen from the oscillation frequency of the Lagrange multiplier for the constraint, . It is higher from the electronic gap by one quantum of vibration and corresponds to the period of 4 fs. Consistent with this selectivity, the Lagrange multipliers for the pair are again negligible. The vibrational selectivity is rather likely a reflection of the linearity in the nuclear dispacement of the coupling between the two electronic states. Indeed, the mean values for the population and coherence for this even smaller set of constraints is as accurate as the minimal set representation, see Fig. S7 in section S3.3 of the SM. FIG. 13 .V 1 a 1 21311FIG. 13. Electronic Lagrange multipliers for a radiationless transition. Shown are results for the two dominant bases discussed in table II. Both have the same electronic part, The blue curve, for the slightly larger vibrational set is already quite accurate, see for example, Fig. 12. The red dashed curve is the minimal vibrational set. In some panels the two curves agree so well that they cannot be easily resolved by eye. Comparing panels (a) and (d) one sees that the electronic multiplier for the operator can be neglected. Similarly by comparing panels (c) and (f) the electronic The difference is due to the electronic transition being accompanied by a gain or loss of what?",one vibrational quantum,rag_qa
1465,"Another novelty of our approach is the extrapolation of S conf to the ensemble completeness as discussed in section 3.1. The corresponding procedure requires systematically and smoothly improving CE quality in each iteration. In practice, the required number of iterations is very molecule specific but convergence is typically achieved within 5-15 iterations (see Fig. for some examples). The entropy difference between the last iteration and the extrapolated value is often relatively small but very significant for very flexible systems with huge ensembles. For example the CE of n-octadecane contains over half a million conformers within 6 kcal mol -1 at the last iteration. In a more typical case the entropy gain due to the extrapolation is smaller than one entropy unit (1 cal mol -1 K -1 ). Apixaban and Tamiflu depicted in Fig. are such examples, but nonetheless exhibit different convergence behavior. For small molecules the extrapolation is mostly not necessary because the entire ensemble will be found during the initial sampling procedure. From another viewpoint, the extrapolation scheme might rather be seen as a technical supplement for reduction of stochastical noise between the iterations and consquently, an improved prediction the final S conf value. Note, that 3 cal mol -1 K -1""entropy units"" refer to the usual 1 kcal mol -1 chemical accuracy at room temperature.Thus, with an accuracy for S better than about 1-2 cal mol -1 K -1 , the electronic energies of the molecules from DFT or wave function theory (WFT) become the accuracy bottleneck in typical thermochemical calculations. What is often relatively small but very significant for very flexible systems with huge ensembles?",The entropy difference between the last iteration and the extrapolated value,rag_qa
1466,"Initial screening studyIn reversed-phase HPLC, C18 (octadecylsilane) is considered the ""universal"" stationary phase due to its widespread utilization in the separation of solutes with various chemical functionalities. However, the concept of such an analogous stationary phase is yet to be materialized in the case of SFC. As a result, many column chemistries, spanning from the reversed-phase (non-polar) to the normal-phase (polar) and the specialty columns exclusively intended for use in SFC, are currently available from commercial column manufacturers. In https://doi.org/10.26434/chemrxiv-2023-8dg41 ORCID: https://orcid.org/0000-0001-8849-3708 Content not peer-reviewed by ChemRxiv. License: CC BY-NC-ND 4.0 addition, in SFC, chromatographic selectivity is greatly influenced by the nature of the cosolvents. Inappropriate selection of a co-solvent may offer poor selectivity for a particular column that would have otherwise shown better selectivity with a different co-solvent. Various co-solvents must be screened against the individual stationary phase because each co-solvent provides its unique selectivity and retention. Therefore, selecting the appropriate stationary phase in combination with the suitable modifier is of prime importance in the SFC analysis.The separation of the molecular glass compounds was investigated using the selected stationary phases (1-AA, naphthyl, 2-EP, and C-18). Such aromatic bonded stationary phases were selected because of their ability to generate π-π interactions with the compounds containing π electrons, especially of the compounds containing the same core structure (homologs). We hypothesized that such potential π-π interactions with the aromatic bonded stationary phases and the OLED compounds under study would provide optimal selectivity and resolution. The Why is selecting the appropriate stationary phase in combination with the suitable modifier of prime importance in SFC analysis?","In SFC analysis, chromatographic selectivity is greatly influenced by the nature of the cosolvents. An inappropriate selection of a co-solvent may offer poor selectivity for a particular column that would have otherwise shown better selectivity with a different co-solvent. Therefore, selecting the appropriate stationary phase in combination with the suitable modifier is crucial to achieve optimal selectivity and retention.",rag_qa
1467,"A. Transient absorption spectroscopyTransient absorption (TA) spectra of the 0.05 mM and 8 mM samples of TIPS-Pn and TIPS-Tn in anhydrous toluene were collected by exciting the sample at 405 nm and 3.8 mW, with the complete data sets given in Sec. S2 of the supplementary material. Figure summarizes the TA spectra of TIPS-Pn. At both concentrations, a ground-state bleach (GSB) is observed at ∼650 nm, and a small amount of stimulated emission (SE) at ∼720 nm. For the the 0.05 mM TIPS-Pn solution (Fig. (a)), there are additional excited-state absorption (ESA) signals centered at approximately 453, 514, and 572 nm, which are consistent with previous observations of the absorption of the TIPS-Pn singlet exciton. The spectrum of the 0.05 mM TIPS-Pn solution appears to maintain its shape over time. Figure 1(b) shows the averaged spectrum over early times (50-150 ps), and late times (7500-8000 ps), normalized to the GSB. The shape is essentially identical for both time windows, suggesting that predominantly singlet excitons are present over the full 8 ns window, and there is insignificant triplet formation. The kinetics at all wavelengths fit well to a single exponential decay with a lifetime of 18.1 ± 0.2 ns (Fig. and Sec. S4.1 of the supplementary material). A small deviation is present at very early times (<50 ps), which we attribute to solvent reorganization. 17 Previously reported lifetimes of TIPS-Pn singlet excitons vary from around 12 to 22 ns, with this range of values likely due to the presence of additional deactivation pathways in some of these measurements through reactions with oxygen.  Why do the previously reported lifetimes of TIPS-Pn singlet excitons vary?","The variation in the previously reported lifetimes of TIPS-Pn singlet excitons, ranging from around 12 to 22 ns, is likely due to the presence of additional deactivation pathways in some of these measurements through reactions with oxygen.",rag_qa
1468,"Both methods have limitations: BCA cannot describe collective many-body effects, and its Frenkelpair based description of the DD becomes inappropriate for the amorphous disordered regions; classical MD is less accurate for the far-fromequilibrium geometries during collision cascades, and does not fully account for the changes in the electronic structure. The deficiencies of these methods in simulating the DD can be seen in the QM studies of model systems, which reveal effects and processes in the DD that were missing from BCA and classical MD simulations. A more clear demonstration of the deficiencies is recently provided by Hamedani, et al, in which a DFT-trained machine-learning potential is shown to yield highly different DD results from those of commonly used classical potentials.Quantum mechanics/molecular mechanics (QM/MM) methods combine the accuracy and explicit treatment of electrons of QM methods and the efficiency of classical MM potentials, and it should be Why do BCA and classical MD methods have limitations in simulating the DD?",BCA cannot describe collective many-body effects and its Frenkelpair based description becomes inappropriate for amorphous disordered regions. Classical MD is less accurate for far-from-equilibrium geometries during collision cascades and does not fully account for changes in the electronic structure.,rag_qa
1469,"of the PorSils, single crystals of the four species that possessed aromatic silyl caps 1f-i were analyzed by X-ray diffraction. This data confirmed the presumed structures in all cases: in each of the four structures the hypercoordinate silicon core adopts an octahedral structure with the two silyloxy ligands observed in a trans (diaxial) arrangement (Figure ). The asymmetric unit in 1i contains two molecules, each in a different conformational pose (1i′ and 1i′′).Of the four compounds we examined (seen in Table ), all deviated from planarity. Compound 1g is the most planar molecule with two meso carbon atoms located trans to each other displaced above and below the plane by ±0.011 Å. This is the most planar porphyrin silane crystal structure reported to date. The meso carbons in 1h and in both poses of 1i were each out of plane, though only slightly (≤0.152 Å), and porphyrins maintained overall symmetry around the central silicon. Unique amongst the studied set, compound 1f displayed the least planar structure and was surprisingly devoid of symmetry around the central silicon atom. In general, we were gratified to see that modification of the easily incorporated axial silyloxy substituents can control the degree to which the porphyrin deviates from planarity in the crystal structure. This demonstrates that axial substitution is a powerful tool for control of solid-state porphyrin conformation.In terms of electronics, the iterative replacement of methyl for phenyl groups on the silyloxy cap (1f to 1g to 1i) should increase the electron density on the silane allowing for lengthening of the O1-Si2/O2-Si3 bond (Figure ); the excess electron density on the oxygen could translate to a shorter Si1-O distances and allow the Si-N bonds to lengthen to accommodate the preferred return to planarity of the ring. No such effect is observed. How does the modification of axial silyloxy substituents control the degree of planarity in porphyrin crystal structures?",The modification of the easily incorporated axial silyloxy substituents can control the degree to which the porphyrin deviates from planarity in the crystal structure by influencing the solid-state conformation of the porphyrin.,rag_qa
1470,"to the optical band gaps of 2.54 eV for azupyrene and 3.63 eV for pyrene, as determined by UV/Vis, yielding a deviation between (experimental) optical and (calculated) electronic band gaps of 0.42 eV for azupyrene and 0.20 eV for pyrene.The deviation between the electronic and the optical gap for azupyrene is in fact even larger due to the symmetry selection rules at play. The HOMO→LUMO dipole transition is symmetry forbidden for azupyrene and therefore the LUMO energy does not control the optical band gap. (It should be noted that the HOMO→LUMO transition might still be responsible for a very weak signal at about 1.8 eV as shown in Figure in the SI, which is neglected for the following calculations.) For pyrene, the HOMO→LUMO transition is allowed and determines the optical band gap. If the difference between the optical band gap and the electronic band gap is to be calculated in a meaningful manner using electronic ""frozen orbital"" transition energies, the LUMO has to be excluded for azupyrene. Accordingly, the DFT-calculated electronic band gap of azupyrene increases from 2.96 eV to 3.62 eV. With this value the difference between the DFT-based ""frozen orbital"" electronic band gap and the (experimental) optical band gap is 1.08 eV (= 3.62 eV -2.54 eV) for azupyrene, while the same difference is only 0.20 eV (= 3.83 eV -3.63 eV) for pyrene. The large deviation between the electronic and optical band gap for azupyrene is a direct consequence of its nonalternant -electron system. This topological property of azupyrene leads to a localization of the molecular orbitals. When an electron is excited into a higher lying orbital, then its initial and final orbitals can be located in different parts of the molecule, thus decreasing electron-electron repulsion in the excited state and lowering the transition energy. This explanation was already used to explain the color of the prototypical nonalternant molecule azulene. Why is there a large deviation between the electronic and optical band gap for azupyrene?","The large deviation between the electronic and optical band gap for azupyrene is a direct consequence of its nonalternant π-electron system. This topological property leads to the localization of molecular orbitals, which, when an electron is excited into a higher lying orbital, results in the initial and final orbitals being located in different parts of the molecule. This decreases electron-electron repulsion in the excited state and lowers the transition energy.",rag_qa
1471,"by trypsin and chymotrypsin that are widely distributed in the digestive tract. Depending on the enzyme for the treatment the degradation products were dipeptides or tripeptides, all of which have no antibacterial activity (Fig ). ε-Poly-L-lysine as a FDA approved antibacterial food additive showed slightly better antibacterial activity than K18S4, but slower bacteria-killing (Fig ). Although ε-Poly-L-lysine was degradable by specific enzymes produced by few specific types of microorganisms , it was highly stable in the presence of many common enzymes such as trypsin and chymotrypsin, and maintained the original antibacterial activity after treatment with trypsin and chymotrypsin (Fig ). Therefore, ε-Poly-L-lysine is not a suitable antibiotic substitute in aquaculture. After S. aureus was incubated with Dye-K18S4 and propidium iodide (PI, red fluorescence) for around 450s, a small amount of Dye-K18S4 began to accumulate in the cytoplasm without enrichment on the cell membrane beforehand (Fig ). At about 1260s, a burst of Dye-K18S4 and PI into the cytoplasm indicated critical damages on the cell membrane of S. aureus (Fig 4a ). The observed membrane damage was at the late stage of the bacteria-polymer interaction when S. aureus was killed by the peptide polymer. Since the Dye-K18S4 was not enriched on the cell membrane, the membrane damage may not be caused by Dye-K18S4 directly from the outside of the bacteria. Fluorescence intensity analysis across S. aureus cells, at 120s and 1500s after incubation, echoed above observation that Dye-K18S4 did not enrich either on the cell membrane or in the cytoplasm at an early stage, but enriched inside the cell at a late stage (Figure <ref Why does ε-Poly-L-lysine maintain its original antibacterial activity even after treatment with enzymes like trypsin and chymotrypsin?","ε-Poly-L-lysine maintains its original antibacterial activity after treatment with enzymes such as trypsin and chymotrypsin because it is highly stable in the presence of these common enzymes, showing resistance to degradation.",rag_qa
1472,"target=""#b39"">39 Assuming all non-secular terms are negligible the strength of the dipolar coupling is given by 𝜔 BB = 𝜔 C (3 cos $ 𝜃 -1), where 𝜃 is the angle between the inter-spin vector and the external magnetic field and 𝜔 C is the coupling frequency when 𝜃 = 90°. While each orientation of the molecule is equally likely to be present in the sample, leading to a Pake pattern of inter-spin coupling frequencies, the orientations do not contribute equally to the recorded data due to the inherent orientation selectivity of microwave pulses (Figure ). As such we can generate two models of dipolar coupling: one with uniform weights representing the sample as a whole, and one in which each orientation is weighted by the overlap of the nitroxide spectrum with the microwave pulses. The simulated fidelities of the entangling gate with 𝜔 C = 2 MHz for the uniform and weighted models are 0.749 and 0.821, respectively, significantly lower than the corresponding simulations considering an isotropic interaction. This decrease in fidelity is caused by interference between systems with different coupling frequencies, which diminishes the expectation values of the anti-phase coherences. The uniformly weighted simulation is more impacted by this interference as its frequency distribution is a complete Pake pattern, whereas the frequency distribution of the spectrally weighted simulation corresponds to a partial Pake pattern.In addition to the orientational disorder, molecules in frozen solution will adopt different conformations with different inter-spin distances. As a result there will be a distribution in 𝜔 C which will further broaden the inter-spin coupling distribution. Here we take 𝜔 C to be normally distributed with mean 𝜇 + ' and standard deviation 𝜎 + ' . As expected, as 𝜎 + ' is increased the fidelity of both models decreases (Figure ). By comparing these models to our experimental Which model, uniform or weighted, has a higher simulated fidelity of the entangling gate?",The weighted model has a higher simulated fidelity of the entangling gate than the uniform model.,rag_qa
1473,"target=""#fig_1"">2 and.Additionally, we measured absorbance spectra of the formed complex in the presence and in the absence of pyrophosphate (see Figure ). The AP ligand shows an absorbance peak at 505 nm [range of 400-1000 nm] whereas the formed complex displays an absorbance peak at 490 nm [range of 400-1000 nm]. The addition of 5 eq. of pyrophosphate to [Cu(AP)] allows an indicator displacement assay thus recovering the initial absorbance spectra of AP.In the next step, we screened a collection of anions against the copper-based inorganic complex [Cu(AP)]. Out of all the tested ions, only one was able to displace the AP ligand: pyrophosphate.The addition of pyrophosphate anions to the aqueous solution of this purple ensemble (see Figure ) resulted in the recovery of AP's spectroscopic properties (see Figures and). The present sensor exhibits excellent selectivity towards pyrophosphate ions over other anions, including phosphate and carbonate ions (see Figure ). Why does the addition of pyrophosphate to the copper-based complex [Cu(AP)] result in the recovery of the initial absorbance spectra of AP?","The addition of pyrophosphate results in the recovery of the initial absorbance spectra of AP because it displaces the AP ligand from the copper-based complex [Cu(AP)], allowing an indicator displacement assay.",rag_qa
1474,"of magnitude dissipative scale. However, the exponent in Eq. 33 may be masking the effects of other parameters since the experimental results lie between 𝜆 𝑔 𝑣′ ⁄ and 𝜆/𝑣 ′ and both 𝜆 𝑔 𝑣′ ⁄ and 𝜆/𝑣 ′ depend on ( 𝜈 𝜖 ) 0.5.Figure suggests that there is an additional parameter besides 𝜈 𝜖 ⁄ that should be included to accurately calculate 2L. When normalized by 𝜆 the only scale ratio that is a function of 𝜈 𝜖 ⁄ is 2L. The slopes of the ratios 𝜆 𝑔 /𝜆, 𝜆/𝜆 and 𝜂/𝜆 are flat while the slope for 2L/λ shows a downward trend. Liquid sheets are relatively thin and the flow in the impingement zone may not be fully developed turbulence; therefore, this additional parameter is postulated to be the Reynolds number.  What does the figure suggest should be included besides 𝜈 𝜖 ⁄ to accurately calculate 2L?",an additional parameter,rag_qa
1475,"and the displacement vector s lies tangent to the manifold at q, the point q + s will generally not lie on the manifold of physically allowed configurations.In practice, this problem is usually solved by finding the point x in Cartesian space which corresponds to the valid coordinate q that is closest to q + s in redundant internal coordinate space. This can be accomplished by iterating the Newton-Raphson root-finding algorithm until convergence,x k+1 = x k + J + k (q + s -q k ) ,(32)where q k and J k are the internal coordinate vector and internal-Cartesian Jacobian matrix corresponding to x k , respectively. While this approach is computationally facile and generally converges in only a few iterations, it does not account for the curvature of the space of valid internal coordinates, which results in poor quality displacements when using highly redundant coordinate systems, for example for molecules with rings. We have previously developed an alternate approach for realizing displacements in redundant internal coordinate systems based on geodesics of the curved internal coordinate manifold. This geodesic approach accounts for the correlation between internal coordinates not only at the endpoints of the displacement, but also throughout the entire displacement trajectory. We have shown that this geodesic displacement strategy dramatically reduces the number of steps required to reach convergence in a minimization algorithm as compared to the traditional Newton displacement method. Following each geometry optimization step, the approximate Hessian is updated using the geodesic secant update, which is also described in our previous work. As mentioned previously, the parameter α in equation 28 (for minimization) and equations 29 and 30 (for saddle point optimization) is chosen to satisfy a trust region condition. In our Why does the traditional Newton displacement method result in poor quality displacements when using highly redundant coordinate systems?",The traditional Newton displacement method results in poor quality displacements when using highly redundant coordinate systems because it does not account for the curvature of the space of valid internal coordinates.,rag_qa
1476,"Expression and purification of paF MS2:Glycerol stocks of E. coli containing plasmids for the T19paF mutant of MS2 were generously provided by Ioana Aanei. The T19paF MS2 expression was carried out in minimal media following the published protocol. The pellets were thawed and re-suspended in 20 ml of 20 mM taurine buffer (pH 9) containing 6.5 mM DTT, 6 mM MgCl 2 , and 10 µg/ml each of DNase and RNase. Following sonication for 10 min, the cells were spun down for 45 min at 11,000 rpm. Next, the supernatant was applied to a DEAE-Sephadex column (GE Healthcare, Little Chalfont, United Kingdom). In 20 mM pH 9 taurine buffer, MS2 eluted first from the DEAE column and was collected and precipitated using an equal volume of saturated aqueous ammonium sulfate. The protein pellets were re-suspended in 10 mM pH 7.2 phosphate buffer and applied to a Sephacryl S1000 column (GE Healthcare). The fractions containing MS2 were then collected and concentrated using Amicon Ultra 100 kDa MWCO centrifugal concentrators (Millipore). A yield of 3 mg/L culture was obtained for T19paF MS2 following two rounds of purification. MS2 paF sequence:T in red represents the T19paF mutation site:  In what was the T19paF MS2 expression carried out?",minimal media,rag_qa
1477,"excitation energy and oscillator strength are close to those associated with the transition to the 1 2 Π state in CaCCH.In particular, excitation energy and oscillator strength are lowered by 0.009 eV and 0.014, respectively, in MgCCCa as compared to CaCCH, reflecting small but noticeable interaction.Generally, for heavier alkaline earth metals and higher-lying states, the change in the excitation energy in ACCB relative to the respective ACCH, tends to increase due to more diffuse character of the corresponding orbitals. For example, in CaCCSr excitation energy to 2 1 ∆ state is shifted by 0.079 eV relative to the excitation energy to 1 2 ∆ state in CaCCH (Table in SI).Inspection of the energy diagrams in Figure shows that the spectra of ACCB molecules corresponds to the sum of the ACCH and BCCH spectra with the presence of the ionic states.The effective number of entangled states for these transitions is smaller than in ACCA, reflecting an independence in the electronic excitation of each electron in ACCB (compare Z HE in Table and S5 in SI).  in SI.In conclusion, using EOM-DEA-CCSD approach we investigated the electronic structure of hypermetallic molecules with two alkaline earth metals separated by the acetylene linker-a promising platform for applications in QIS and precision measurements. We showed that the electronic structure of homosymmetric molecules closely resembles that of two alkali metals, however, the presence of the acetylene linker introduces distinct features to their electronic structure properties that are not present in the diatomic analogues.First, negatively charged carbon atoms in the linker polarize both unpaired electrons via orbital hybridization turning them away from each other and thus minimizing the throughspace interaction between the electrons.Second, the How do negatively charged carbon atoms in the acetylene linker affect the unpaired electrons?","Negatively charged carbon atoms in the linker polarize both unpaired electrons via orbital hybridization, turning them away from each other and thus minimizing the through-space interaction between the electrons.",rag_qa
1478,"Network Hamiltonian simulations of amyloid fibril formationNetwork Hamiltonian models are a type of highly computationally efficient coarsegrained (CG) molecular simulation, which are capable of reproducing multiple known experimental observables (e.g. topological structures measured via NMR and fibril formation kinetics data from dye-binding fluorescence assays ), and can provide insight into the complex interactions between proteins that lead to the formation of amyloid fibrils. By sacrificing atomic-level details, these models can capture the essential interactions and dynamics that drive amyloid aggregation. This facilitates the discovery of assembly mechanisms and provides insight into the structure and stability of amyloid fibrils. In contrast to particle-based simulations, these simulations capture essential interactions and dynamics for non-covalent bond formation and breakage between aggregating proteins by direct dynamical modeling of graph structures. This approach of directly modeling network dynamics allows for exploration of timescales and larger system sizes many orders of magnitude larger than what is tractable using particle-based methods. Model parameterization is validated such that models are able to reliably reproduce experimentally measured mature fibril structures as an emergent phenomenon. Network Hamiltonian simulations can offer valuable insights into the thermodynamics, kinetics, and structural transitions involved in amyloid fibril assembly, which can aid in identifying targets for the design of potential therapeutic strategies; however, substantial technical challenges are inherent to parameter selection, as the parameter space is fraught with discontinuities and nonlinearities . These challenges are some of the primary motivations for the present Why are Network Hamiltonian models effective in simulating amyloid fibril formation?",Network Hamiltonian models are effective in simulating amyloid fibril formation because they are computationally efficient and capable of capturing essential interactions and dynamics by sacrificing atomic-level details. This approach allows them to reproduce multiple known experimental observables and provides insights into the complex interactions between proteins that lead to amyloid fibril formation.,rag_qa
1479,"= 1 √ 2 (|1001⟩ -|0110⟩).(36)To construct a quantum circuit for this task, we utilize the Gray code decomposition , which allows one to connect two arbitrary qubit states by sequential bit flips. An example of the Gray code quantum circuit that generates the qubit state of Eq. ( ) is shown in Fig.1. The process of populating a desired quantum state starts with the transformation of the initial qubit state |0⟩ ⊗ n into N -particle subspace, where n and N correspond to the number of qubits and particles in the system of interest, respectively. Next, one designs unitary operators using the Gray code decomposition as shown in the example quantum circuit of particles with respect to the reference qubit state. The subsequent multi-qubit controlled-R y (θ i ) creates additional 1 particle to the state (completion of M hM p excitation) as well as introduces the parameters to the reference (cos θ i 2 ) and the target excited determinant (sin θ i 2 ). The Gray code for the single unitary operation is completed by the same 2M -1 multi-qubit controlled-NOT gates, but in the reversed order. It should be mentioned that the target electronic configurations do not have to be populated from the fixed reference state. For example, the doubly excited determinant of Eq. ( ) can be created from one of the singly excited determinants giving rise to different parameterizationsU (θ 3 )U (θ 2 )U (θ 1 )|1100⟩ = cos θ 1 2 cos θ 2 2 |1100⟩ + sin θ 1 2 cos θ 3 2 |0110⟩ + cos θ 1 2 sin θ 2 2 |1001⟩ + sin θ 1 2 sin θ 3 2 |0011⟩,(37)where two singly excited Slater determinants (|0110⟩ and |1001⟩) are generated by single excitation with respect to the reference |1100⟩, and the doubly excited configuration |0011⟩ is Into what particle subspace does the transformation of the initial qubit state |0⟩ ⊗ n start?",N-particle subspace,rag_qa
1480,"consisting of particular excited Slater determinants. In addition, the relative phases between the determinants should be easily adjustable within the reduced Hilbert space.In order to demonstrate the general state preparation scheme for the qEOM-UCC/Davidson method, we consider a simple example-2 particles in 4 spinorbitals-for which the subspace is spanned by 6 electronic configurations,{|1100⟩, |0110⟩, |1001⟩, |0101⟩, |1010⟩, |0011⟩}.Considering excitations that conserve spin projection (∆m s = 0), one needs unitary operators that transform the initial reference qubit state (typically, the Hartree-Fock determinant, |1100⟩) into the superposition of 4 particular electronic configurations with a set of controllable parametersU (θ 3 )U (θ 2 )U (θ 1 )|1100⟩ = cos θ 1 2 cos θ 2 2 cos θ 3 2 |1100⟩ + sin θ 1 2 |0110⟩ + cos θ 1 2 sin θ 2 2 |1001⟩ + cos θ 1 2 cos θ 2 2 sin θ 3 2 |0011⟩.(34)Eq. ( ) implies that the successive operations of U (θ 1 ), U (θ 2 ), and U (θ 3 ) on the reference state generate a particular target determinant at each operation. In addition, adjustable parameters are introduced to both reference |1100⟩ (cos θ i 2 ) and target configurations (sin θ i 2 ). This parameterization scheme ensures normalization of the resulting qubit state and facilitates the incorporation of spin symmetries. For example, a triplet excited state can be generated only with U (θ 1 ) and U (θ 2 ) with the specific values of θ 1 and θ 2U (θ 2 = π)U (θ 1 = π 2 )|1100⟩ = 1 √ 2 (|1001⟩ + |0110⟩).(35)A singlet excited state with only singly excited determinants can be generated in a similar fashionU (θ 2 = π)U (θ 1 = - π 2 )|1100⟩ = 1 √ 2 (|1001⟩ -|0110⟩).(36)To construct a quantum circuit for this In order to demonstrate the general state preparation scheme for the qEOM-UCC/Davidson method, how many electronic configurations does the subspace span?",The subspace is spanned by 6 electronic configurations.,rag_qa
1481,"Inclusion ofEq. 50, which explicitly includes the large eddy Reynolds number, will now be compared to Eq. 33, which was postulated to mask the variance with the Reynolds number within the exponent of 0.3953. Calculated values of 2𝐿 from each equation are plotted against experimental values of 2𝐿 (where 𝑣' is taken from the experimental data). A line of equality is included on the plots as is a regression line of the best linear fit through the data points. The resulting plots are shown in figures 17a and 17b where the line of equality is depicted as a red dashed line.A comparison of the plots indicates that Eq. 50 provides estimates of 2𝐿 that better match the experimental results than does Eq. 33. R 2 for the linear regression line shown in Figure is 0.925, while R 2 for the regression line shown in Figure is 0.893. Further, the slope of the regression line in Figure is 0.98, which matches the line of equality better than does the slope of the regression line shown in Figure , which is 0.90. The regression line intercept is only 0.65 µm in Figure whereas at 1.63 µm in Figure is almost one micron higher. dependency not only has a regression line with a higher R 2 value (0.925 vs 0.893), but also has a slope that is much closer to 1 (0.98 vs 0.90) and a y-intercept that is significantly lower (0.65 µm vs 1.63 µm). In figures 17a and 17b, the line of equality is depicted as what kind of line?",a red dashed line,rag_qa
1482,"Figure 7 .7Figure 7. (a) HOMA analysis for azupyrene and pyrene, based on their DFT-optimized structures (PBE functional). The red-shaded color scheme indicates the HOMA values according to the provided scale. The fillings represent the HOMA values of the individual rings (R). The perimeter bonds are red-colored according to the perimeter HOMA value (P), and the bridging bonds are red-colored according to the overall HOMA value (O). All bonds are additionally colored with a blue color scheme representing the deviation of the bond length from the ideal aromatic bond length Ropt. For the definition of EPC, see the text. (b) Comparison of the regular resonance structures with the conjugation patterns determined by the HOMA analysis. The conjugation in pyrene can be described as doubly ethenediyl bridged biphenyl with two Clar sextets, whereas the conjugation in azupyrene is best described as a [14]annulene with an isolated, -bonded C2 unit in the center. How can the conjugation in pyrene be described?",As doubly ethenediyl bridged biphenyl with two Clar sextets,rag_qa
1483,"is a slight observable trend with time in the modeled data corresponding to an increase in T 1 absorption at 504 nm relative to the GSB. The difference between the shape of the experimental and modeled spectra (Fig. )), shows a negative trend as a function of time that is centered at 504 nm. This result confirms that the amount of T 1 predicted here using the upper bound for the ISC rate constant that we have determined is an overestimate, and thus the true ISC rate constant is lower than this value.The upper bound of k ISC for TIPS-Pn is greater than the pseudo-first-order SF rate constant (k SF [S 0 ]) up to a concentration of 1.45 mM, where k ISC and k SF [S 0 ] are equal. Based on the kinetic model and these rate constants, at 8 mM, ISC could account for up to 10% of triplets formed after 8 ns. So the assumption of negligible ISC made when fitting the bimolecular SF rate above is potentially invalid. We therefore refit the model with k ISC equal to 3.08 × 10 6 s -1 and found that for this level of ISC, k SF fits to lower range of (2.5 ± 0.6) × 10 9 M -1 s -1 (compared to (2.7 ± 0.6) × 10 9 M -1 s -1 for no ISC) (Table ). This analysis is shown in detail in Sec. S4.2.2 of the supplementary material. The fit to the deconvoluted TA data at both 0.05 mM and 8 mM using these rate constants is given in Fig. . We emphasize that this fit only uses an upper bound of ISC; the true ISC rate constant may be significantly lower. Considering the uncertainty in the ISC rate constant, the range of bimolecular SF rate constants becomes 1.9×10 9 M -1 s -1 (lower bound of T 1 concentration, upper bound of ISC) to 3.3×10 9 M -1 s -1 (upper bound of T 1 concentration, no ISC), or (2.6 ± 0.7) × 10 9 M -1 s -1 . Using the lower bound of this adjusted rate at 0.05 mM results in a revised 2.4 × 10 -10 M of T 1 formed due to SF, which is still substantially lower than Why might the true ISC rate constant be lower than the upper bound used in the model?","The true ISC rate constant might be lower than the upper bound used in the model because the difference between the shape of the experimental and modeled spectra shows a negative trend as a function of time, which confirms that the amount of T1 predicted using the upper bound for the ISC rate constant is an overestimate.",rag_qa
1484,"Discussion of Reaction MechanismThe outcomes derived from the photocatalytic experiments demonstrate the efficacy of UiO-66-NDC in decomposing the designated organic dyes. The superior photocatalytic performance of UiO-66-NDC can be ascribed to its distinctive attributes, such as elevated specific surface area, porous configuration, and the existence of active sites for the degradation of dyes. The h + vb + H2O ⇄ H + + . OH (5)h + vb + OH -⇄ . OH(6)e -cb + O2 ⇄ O2 -UiO-66-NDC exhibits significant photocatalytic efficacy for the degradation of the dyes RO16, MO, and RhB, with respective efficiencies of 97%, 99%, and 91%. Photocatalysis is characterized by the generation of reactive oxygen species (ROS) that initiate oxidation reactions leading to the degradation of dye molecules. Several factors, including the molecular weight, dye structure, and unique characteristics of UiO-66-NDC, can impact the efficacy of dye removal. Optimal results were achieved with a catalyst concentration of 300 mg/L, as higher dosages led to reduced efficiency due to particle agglomeration and decreased light access to active sites.Higher initial dye concentrations also resulted in reduced removal rates due to increased competition for reactive radicals. The study highlighted the importance of understanding initial dye concentration for wastewater treatment. The study assessed UiO-66-NDC's reusability, showing a gradual decline in catalytic efficiency with each cycle due to active site depletion.Despite this, it demonstrated environmental sustainability and economic feasibility for water remediation, with some limitations in long-term reuse. Kinetic studies supported the applicability of a pseudo-first-order kinetic model, indicating the catalyst's effectiveness and recyclability.Reactive oxygen species (ROS) played a What are the advantages and disadvantages of using UiO-66-NDC in photocatalytic applications?","Advantages include high photocatalytic efficacy, elevated specific surface area, porous configuration, and active sites for dye degradation. Disadvantages include reduced efficiency with higher catalyst dosages due to particle agglomeration and decreased light access, and a gradual decline in catalytic efficiency with each reuse cycle due to active site depletion.",rag_qa
1485,".The 77 K resonance Raman spectrum of lycopene in diethyl ether (polarizability 0.230) is shown in figure . The 1 band is observed at 1517 cm -1 , a frequency expected for a carotenoid containing eleven conjugated C=C bonds (it may downshift up to 2 cm -1 for highly polar solvents). The 2 region displays a main band at 1155 cm -1 and is typical for lycopene in the all-trans configuration. Finally, the 4 region exhibits a small, structure-less envelope characteristic of carotenoid in a relaxed conformation in solution. Figure shows the equivalent spectrum for lycopene aggregates measured using five different excitation wavelengths (363.8, 488.0, 501.7, 514.5, and 577.0 nm) (for room temperature resonance Raman, see supporting information, figure ). The position of the 1 band of lycopene aggregates exhibits a clear dependence on the excitation wavelength, peaking at 1511, 1529, 1526, 1522 & 1511 cm -1 for 363.8, 488.0, 501.7, 514.5, & 577.0 nm excitation, respectively. At 488.0, 501.7 and 514.5 nm, it is accompanied by a small shoulder at 1511 cm -1 whose intensity decreases as the excitation moves to the red. Monomeric lycopene may absorb at 488.0, 501.7 and 514.5 nm, but the position of the corresponding 1 bands (1529, 1526, and 1522 cm -1 ) are shifted to higher frequencies relative to lycopene in ethyl acetate (1517 cm -1 ), indicating that no lycopene monomers are present in the sample . The 2 region retains the characteristic profile of alltrans lycopene, indicating that the aggregation process induces no isomerization of the molecule.The 4 region exhibits sharp vibrational modes at 953, 958, and 966 cm -1 for 577.0 nm and 363.8 nm (although 966 cm -1 is somewhat obscured by the solvent band for 363.8 nm excitation). The conformation, whereas species 3 is somewhat twisted/bent. Assignment of the absorption bands at At what frequency is the 1 band observed for a carotenoid containing eleven conjugated C=C bonds?",1517 cm -1,rag_qa
1486,"IntroductionWith the increasing demand of animal protein nutrition, intensive animal production is growing very fast. To meet the production volume requirement in aquaculture, poultry and livestock, Food and Drug Administration (FDA) approved the use of antibiotics in feed in 1950s . Since then, food animal industry more and more relies on the use of antibiotics . The global consumption of antimicrobials, majorly antibiotics, in food animals was 131,109 tons in 2013, and estimated to be 200,235 tons by 2030 . However, antibiotic residues in food animals will be transmitted to the human through the food chain, destroying human microbiome and inducing bacteria to develop drug resistance (Fig ) . It is also noteworthy that many antibiotics are eventually discharged into the environment especially for aquaculture . A recent investigation reveals a high level content of antibiotics, such as sulfonamides, in the surface water in different countries, which will cause serious antimicrobial resistance problems (Fig ) . Antibiotic residues in water will also spread in the ecosystem, further exerting selective pressure on environmental microorganisms and accelerating the occurrence and evolution of antibiotic resistant bacteria (ARB) and antibiotic resistant genes (ARGs), which will cause a When did the Food and Drug Administration approve the use of antibiotics in feed?",In the 1950s,rag_qa
1487,"JUC-557-nanosheet combined with Fe 3+ for the detection of anionsSubsequently, we evaluated fluorescence sensing and selective recognition of JUC-557-nanosheet for anions, including SO 4 2-, CO 3 2-, F -, Cl -, Br -, and I -. Pure JUC-557-nanosheet showed low sensitivity for various anions (Supplementary Fig. ). However, the system of JUC-557-nanosheet combined with Fe 3+ was much more sensitive for specific halide anions, such as F -and I -(Fig. ). The residual fluorescence intensity of JUC-557-nanosheet after adding Fe 3+ (c = 60 µg mL -1 ) was approximate 20%. However, when F -ion was added into this system, the fluorescence of JUC-557-nanosheet with Fe 3+ was remarkably enhanced (up to 38%), which could be attributed to the formation of a stable coordination complex, FeF 6 3-. The quenched fluorescence of JUC-557-nanosheet with Fe 3+ could not be fully recovered because there may be a competitive equilibrium between the cyan group and F -with Fe 3+ . Interestingly, different from the detection of F -, the addition of I -resulted in an even more fluorescence decrease of JUC-557-nanosheet with Fe 3+ (as low as 6%) since I -can be oxidized to I 2 by Fe 3+ ions.Although partial Fe 3+ ions were consumed during the formation of I 2 , the decline of fluorescence of JUC-557-nanosheet with Fe 3+ was obvious, which may be because the nanosheet with Fe 3+ was more sensitive to the generated I 2 . This finding enlightens us to exploit the detecting functions of this material for I 2 . Why does the fluorescence of JUC-557-nanosheet with Fe 3+ decrease significantly upon the addition of I-?","The significant decrease in fluorescence of JUC-557-nanosheet with Fe 3+ upon the addition of I- can be attributed to the oxidation of I- to I2 by Fe 3+ ions. This reaction consumes some of the Fe 3+ ions, leading to a more pronounced fluorescence decline as the nanosheet with Fe 3+ becomes more sensitive to the generated I2.",rag_qa
1488,"Figure 6 :6Figure 6: Echo intensity as a function of inter-pulse delay 𝜏, recorded on the signal maximum at 9.615 GHz, 343 mT (black). The data were fitted to a stretched exponential function 𝑦 = 𝐴𝑒 () !"" # $ * Figure 7 :7Figure 7: Oscillatory part of the Dual-Frequency Hahn echo decay (black), isolated by division of the raw data by the equivalent Single-Frequency Hahn echo decay and manually background corrected.This shows very similar oscillations to the comparable DEER data (orange). Time corresponds to 𝜏 for the Hahn echo decay and 𝑡 for the DEER experiments. All pulses were 80 ns in length, and all data were detected at 𝜈 # (9.69 GHz) at 343 mT, with pulses at the non-detection frequency at 𝜈 "" (9.54 GHz) where applicable. Figure 8 :8Figure 8: a. The fitted, normalised expectation values of the Cartesian operators (green) and reference values from an ideal DFHE (black). b. The real (left) and imaginary (right) components of the elements of the density matrix, with fitted values in green and reference values in black. c. and d. Experimental DEERATom time traces (black) and corresponding fits (blue and orange) recorded with the pair of operations 1 "" 1 # , detected at 𝜈 "" and 𝜈 # , respectively. Data were background corrected and normalised, with the real component denoted as I and the imaginary part as Q. How do the oscillations in the Dual-Frequency Hahn echo decay compare to those in the DEER data?",The oscillations in the Dual-Frequency Hahn echo decay are very similar to those in the DEER data.,rag_qa
1489,"stress for each linker is reached at approximately 0.014 compressive strain. The H4FBCDC ligand reaches the maximum yield stress at 1.30 nN, which is higher compared to the H4BBCDC that demonstrates an inelastic transition at 1.02 nN. Furthermore, the Young's modulus, reflected by the linear slope of the stress-strain curve, is also larger for H4FBCDC. The demonstrated strain resistance behavior shows that the intended linker is more rigid than the DUT-49 linker, which follows chemical intuition based on comparison of the chemical structures.These simulations also demonstrate the overall deflection for the H4BBCDC is larger than for H4FBCDC. The pore sizes of the related op-phases of corresponding MOFs do not differ significantly, as shown in the supplementary information section 3.3.7. The performance of an NGA material cannot be directly derived from the stress strain curve, however, the increased rigidity of H4FBCDC is expected to permit a overloading of the metastable state, increasing the NGA step. However, increased rigidity may also lead to a reduction of the ligand's deflection which in turn could lead to a hindered contraction.  What is the maximum yield stress reached by the H4FBCDC ligand?",1.30 nN,rag_qa
1490,"IntroductionMolecular mechanics (MM) force fields for biomolecular simulations have been under continuous development for many years. In traditional transferable force fields, every atom in a molecule is assigned a type based on its atomic number, bonding and local chemical environment. The atom type then dictates the parameters that are used to model that atom's interactions. The force field parameters for each atom type are stored as a library, which is built by carefully reproducing the experimental or quantum mechanical properties of a benchmark set of small molecules. Due to the infeasibility of accurately parameterizing all of chemical space, a balance must be made between the size of the library and potential inaccuracy due to transferring parameters to molecules outside the fitting set. In many cases, it is acknowledged that transferable force fields are not sufficiently accurate. When building force fields for small molecules, the atomic charges are usually assigned in a system-specific or ""bespoke"" manner, using methods such as RESP, CM1, or AM1-BCC. This is because it is well-known that atomic charges polarize in response to their chemical environment (for example, the presence of electron Why are atomic charges usually assigned in a system-specific or 'bespoke' manner when building force fields for small molecules?",Atomic charges are usually assigned in a system-specific or 'bespoke' manner when building force fields for small molecules because it is well-known that atomic charges polarize in response to their chemical environment.,rag_qa
1491,"DiscussionIn this paper, we have introduced RamanSPy -a computational framework for integrative Raman spectroscopic data analysis. RamanSPy offers a comprehensive collection of tools for spectroscopic analysis designed to systematise the RS data analysis life cycle, reducing typical overheads of analysis workflows and improving methodological standardisation. The package also lays the foundations of a common repository of standardised methods, protocols and datasets, which users can readily access and exploit within the RamanSPy framework to conduct different benchmarking studies. Furthermore, RamanSPy is fully compatible with frameworks for data science and machine learning in Python, thereby facilitating the adoption and validation of advanced AI technologies for next-generation RS analysis. Lastly, we remark that, while our focus here has been on Raman spectroscopy, many of the tools in RamanSPy are of broad applicability to other vibrational spectroscopy techniques, including infrared (IR) spectroscopy.https://doi.org/10.26434/chemrxiv-2023-m3xlm ORCID: https://orcid.org/0000-0001-6114-5500 Content not peer-reviewed by ChemRxiv. License: CC BY 4  Methods InstallationRamanSPy has been deposited in the Python Package Index (https://pypi. org/project/ramanspy). This means it can be directly installed via the common package installer pip for Python:pip install ramanspyTo access the functionalities of the package after installation, users only need to import RamanSPy in their Python scripts. One can import the whole package:  What offers a comprehensive collection of tools for spectroscopic analysis designed to systematise the RS data analysis life cycle?",RamanSPy,rag_qa
1492,"and influence catalytic tests. 43 6a and the related complex [(1b)AgCl]2 (6b) were independently synthesized by combining 1 with AgCl in a 1:1 stoichiometry in CH2Cl2 and continued stirring for 16 h under the exclusion of light afforded 6a and 6b as colourless air and moisture stable crystalline solids. In the 31 P NMR spectra 6a and 6b show two doublets due to coupling with the two spin ½ silver isotopes ( 107 Ag and 109 Ag) at 99.3 ( 1 J109Ag,P = 862.3 Hz, 1 J107Ag,P = 746.4 Hz) and 94.3 ppm ( 1 J109Ag,P = 864.0 Hz, 1 J107Ag,P = 748.9 Hz), respectively. X-ray quality crystals were grown from saturated acetone solutions in air. 6a and 6b (Figure ) crystallize as centrosymmetric dimers in the monoclinic spacegroup P21/c with two molecules in the unit cell, and in the orthorhombic spacegroup Pbca with four molecules in the unit cell, respectively. The molecular structures show a µ-Cl bridged dimer with a deltoid Ag2Cl2 core coordinated by two ligands 1a or 1b, respectively.  Complexes with a (Ag-µ-Cl)2 core comprising a single phosphine ligand on Ag are rare and restricted to bulky monodentate phosphine ligands, such as P(NC 4H8NMe)3, 45 Ph2P(CH2)PPh2C(H)C(O)C6H4Cl, and the simple PcHex3. To further characterize the electronic character of bisaminoterphenylphosphine ligands DFT calculations were carried out to determine the theoretical TEP-value (TEPNi,theo) of bisaminoterphenylphosphines 1. Therefore, the complexes [(1a)•Ni(CO)3] and [(1b)•Ni(CO)3] were constructed in silico and their gas-phase structures were optimized at the BP86/def2SVP level of theory and confirmed as minima by frequency analyses. Of the resulting unscaled frequencies, the A1 symmetrical CO stretching mode was chosen for the evaluation of the donor parameters. To fit the theoretical frequencies What is the step after combining 1 with AgCl in a 1:1 stoichiometry in CH2Cl2 in the synthesis of complexes 6a and 6b?",Continued stirring for 16 hours under the exclusion of light.,rag_qa
1493,"The timescales of long-time atomistic molecular dynamics simulations are typically reported in microseconds, while the timescales for experiments studying the kinetics of amyloid fibril formation are typically reported in minutes or hours. This timescale deficit of roughly 9 orders of magnitude presents a major challenge in the design of computer simulation methods for studying protein aggregation events. Thus, coarse-grained molecular simulations of amyloid fibril formation are crucial for understanding the molecular mechanism behind the formation of these structures, which are implicated in diseases such as Alzheimer's, Parkinson's, and Type II diabetes. Network Hamiltonian simulations of aggregation are centered around a Hamiltonian function that returns the total energy of a system of aggregating proteins, given the graph structure of the system as input. In the graph, or network, representation of the system, each protein molecule is represented as a node, and noncovalent bonds between proteins are represented as edges. The parameter, i.e. a set of coefficients that determine the degree to which each topological degree of freedom is favored or disfavored, must be determined for each network Hamiltonian model, and is a well-known technical challenge. Here, a type of artificial intelligence (AI) called a genetic algorithm is introduced for autonomously parameterizing network Hamiltonian models, whereby an initial set of randomly parameterized models, typically of low fibril yield (e.g. < 5 %), is used to initiate the evolution of subsequent model generations, ultimately leading to high fibril yield models (e.g. > 70 %). The methodology is also demonstrated by applying it to optimizing previously published network Hamiltonian models for the 5 key amyloid fibril topologies that have been reported in the Protein Data Bank (PDB), and showing that the models generated by the AI produce fibril yields that surpass or Why are coarse-grained molecular simulations crucial for understanding the molecular mechanism behind the formation of amyloid fibrils?","Coarse-grained molecular simulations of amyloid fibril formation are crucial because they help bridge the significant timescale gap between atomistic molecular dynamics simulations and experimental studies, thereby aiding in the study of protein aggregation events which are complex and occur over longer timescales.",rag_qa
1494,"acids namely Asp, His, Glu and Cys while a 10.9% belongs to non-canonical amino acids (Asn, Thr, Ser, Gln, Met, Tyr, Lys and Arg). Only the last small fraction (<0.1%) are coordinations with a carboxylate terminal amino acid (Table ). Finally, most common metal-binding sites account with three coordinating amino acids on average (with an interquartile range of 2). On those grounds, BioMetAll works with default parameters that involved canonical amino acids side chains with a number of amino acids per metal-binding sites of three. The user can configure any other possible situation in a user-friendly manner.It is to notice that, besides standard amino acids, exogenous ligands (e.g. water or small molecules) can participate in the coordination of the metal. Although metrics for BioMetAll parameters have been obtained purely on amino acid geometric magnitudes, exogenous ligands could participate in the coordination of the metal on the analyzed set. The calculations we performed so far show that BioMetAll implicitly takes into account the changes in the metal position that those exogenous ligands could cause (as showed latter in the manuscript). How could exogenous ligands participate in the coordination of the metal in the analyzed set?","Exogenous ligands, such as water or small molecules, could participate in the coordination of the metal by potentially causing changes in the metal position, as the calculations performed show that BioMetAll implicitly takes these changes into account.",rag_qa
1495,"specific transitions . Apart from the advantages of using Davidson implementation, the qEOM-UCCSD shares the key features with the classical EOM-CCSD method except for the form of effective Hamiltonian, such that the different types of excitation variants, such as EA, IP, and SF, can be implemented.The current NISQ devices are noisy and prohibitively costly in terms of scaling up. They α spin-orbitals are mapped onto the even-numbered qubits (0 th , 2 nd , • • • ) and β spin-orbitals are mapped onto the odd-numbered qubits (1 st , 3 rd , • • • ). The first iteration of the Davidson algorithm results in the correction vector |b 2 ⟩ = 0.6506(|00000110⟩ -|00001001⟩) + 0.2369(|00011000⟩ -|00100100⟩) + 0.1434(|01000010⟩ -|10000001⟩). How do the qubit numbers onto which α and β spin-orbitals are mapped compare in terms of their numerical sequence?","α spin-orbitals are mapped onto even-numbered qubits, while β spin-orbitals are mapped onto odd-numbered qubits.",rag_qa
1496,"Towards quantum informed atom pairs In the following research, a new modification of traditional atom pairs is studied.The atom pairs are enriched with values originating from quantum chemistry calculations. Random forest machine learning algorithm is applied in modelling 10 different properties and biological activities based on different molecular representations and evaluated in repeated cross-validation. The predictive power of modified atom pairs -quantum atom pairs are compared to the predictive powers of traditional molecular representations known and widely applied in cheminformatics. Root mean squared error, R 2 , the area under the receiver operation curve and balanced accuracy are used to evaluate the predictive power of applied molecular representations. The research shows that while performing regression tasks, the quantum atom pairs provide better fitting to the data than their precursors. Why do quantum atom pairs provide better fitting to the data than their precursors?","Quantum atom pairs provide better fitting to the data than their precursors because they are enriched with values originating from quantum chemistry calculations, which likely enhance their predictive power in modeling various properties and biological activities.",rag_qa
1497,"symmetry adapted perturbation theory (SAPT) calculations are performed in Psi4 29 version 1.3. The SAPT2+(CCD)δMP2 variant is applied with the 3-ζ augmented basis sets, following the recommendation of Parker et al. 30 The 5-ζ variants are used as density fitting bases. The r SE e structures based on B2PLYP corrections are used in this set of calculations. In the following text this method is simply called SAPT. The extrapolated WFT calculations are performed in Psi4 29 version 1.3rc1 and later. The extrapolation recipe consists of a Hartree-Fock component (HF/cc-pwcV[TQ5]Z), a MP2 component (MP2/cc-pwcV[Q5]Z), and a CCSD(T) correction to the MP2 correlation (∆CCSD(T)/cc-pwcV[TQ]Z]). All correlated levels of wavefunction theory are used with the frozen-core approximation, with density fitting used throughout. The weighted core-valence basis sets 31 of 3-, 4-, and 5-ζ quality are used here, with the appropriate effective core potentials for Kr, Xe, and Hg atoms. The default auxiliary basis sets for density fitting (up to def2-QZVPPD) are used throughout this work. The extrapolation is performed using the ""cubic"" Helgaker extrapolation formulas. 32 This extrapolation method is called MP2+δ(T) in the following text. Further corrections are applied to the MP2+δ(T) level of theory in the study of the Xe• • •OCS complex: The all-electron correlation, denoted δ AE FC , is estimated by the difference of CCSD(T)/TZP calculations with and without frozen core approximation. To gauge relativistic effects, calculations at the CCSD(T)/TZP-DKH level with the 2nd or 4th order Douglas-Kroll-Hess Hamiltonian are compared to the CCSD(T)/TZP calculations. This correction is denoted δ [2,4] rel , and it is computed using the DKH interface 33 in Psi4, with conventional CCSD(T) used instead of the density-fitted variant in the MP2+δ(T) recipe. The TZP-DKH and TZP basis sets are the 3-ζ quality What does the extrapolation recipe consist of in addition to a MP2 component and a CCSD(T) correction?",Hartree-Fock component,rag_qa
1498," of styrenes 10 we selected conditions reported by Hopkinson, Glorius and co-workers where the authors successfully reacted Munavalli's reagent with nBu4NBr to in-situ generate BrSCF3. We conducted the reaction between styrene 1a and reagent I in MeCN at room temperature under blue LED irradiation using cyanoarene 12 derivatives as organophotocatalyst instead of using the iridium-based photocatalyst employed by the Hopkinson and Glorius groups. To our delight, 2.5 mol% of PC1 (4CZIPN) furnished the desired vinyl-SCF3 product 2a in 50% yield (Table , entry 1). Encouraged by this first test, we evaluated other cynaoarene organophotocatalysts. The desired product was observed with PC2, PC3 and PC4 albeit with lower efficiency than with PC1 ). Afterwards, the use of other chloro and iodo ammonium salts also furnished desired product 2a but in only 30% yield (Table ). Using sodium bromide instead of tetra-butylammonium bromide afforded similar yield (Table ). Thus, due to its cost-effectiveness, NaBr was used for the rest of the optimisation. Then, the effect of solvent was studied. While DMF afforded desired product 2a in 40% (Table ), other solvents including toluene, ether, or DCM only provided marginal yields (Table , entries 9-11). Finally, increasing the photocatalyst loading to 5 mol% allows the formation of desired product 2a in an excellent 85% yield (Table , entries 12). Why was sodium bromide used instead of tetra-butylammonium bromide in the optimization process?",Sodium bromide was used instead of tetra-butylammonium bromide due to its cost-effectiveness.,rag_qa
1499,"Linear alkanesComputational and accuracy limits of the presented approach are explored for the example of n-alkanes of increasing size, up to C 18 H 38 (see Fig. ). Such extremely large flexible systems have not been considered before quantitatively.The experimental entropy values show a strict linear increase with the number of carbon atoms and the reproduction of this relation represents a challenging task for theoretical methods. Both the RRHO as well as the msRRHO models increasingly underestimate the entropy with growing system size leading to a strongly non-linear behavior and errors of more than 20% for the largest alkanes considered. The major part of this difference can be accounted for by S conf . In fact, up to tetradecane (C 14 H 30 ), the computed values are all still within chemical accuracy of 3 cal mol -1 K -1 upon adding the conformational term.However, other effects start to come into play at this system size. The global minimum of C 14 H 30 and of smaller n-alkanes in the gas-phase always correspond to a linear (unfolded) structure. As intramolecular interactions, in particular London dispersion, become stronger with increasing system size, other conformers will be favored eventually. For C 14 H 30 up to C 18 H 38 , a competing folded conformer (in which dispersion interactions are maximized) is observed. The folded conformers are energetically similar to the respective linear structure but differ strongly in their msRRHO entropy. Depending on the applied theoretical level, either conformation could be the global gas-phase minimum, which makes the choice of S ref in Eq. 11 ambiguous and could introduce errors. In the ideal case, the variations be- In summary, the combination of Why do theoretical methods like RRHO and msRRHO increasingly underestimate the entropy of larger alkanes?","Theoretical methods such as RRHO and msRRHO increasingly underestimate the entropy of larger alkanes due to the non-linear behavior and errors that arise with growing system size. This underestimation is primarily because these models do not adequately account for the conformational entropy, which becomes significant in larger alkanes. Additionally, as system size increases, intramolecular interactions like London dispersion forces become stronger, favoring different conformers and complicating the entropy calculations.",rag_qa
1500,"as in whole cell or crude cell lysate format (Fig. ). For CitB, a whole cell reaction platform was shown to affect benzylic C-H hydroxylation in an efficient manner. However, whole cell reactions were not effective for ClaD, leading us to perform reactions using filtered crude cell lysate. Both of these reaction platforms provide an operationally-simple method for preparing and using NHI biocatalysts in a manner that is amenable to preparative-scale reactions, avoiding arduous protein purification steps. Analytical-scale reactions revealed that CitB and ClaD each selectively hydroxylate compounds with a variety of steric and electronic properties (Fig. ). Introducing bulky, electron-withdrawing or electron-donating groups at either the C5 or C6 position did not prevent productive reactions with CitB. However, ClaD demonstrated limitations in its ability to accept larger groups, such as phenyl substituents at C5 and C6. The complementarity of substrate scopes between CitB and ClaD is also observed in the substitution at C4. For CitB, the formyl group at C4 can be substituted with alternative electronwithdrawing substituents such as a nitro group (25) or imine (24). However, substrates with greater steric bulk at C4, such as ketone substrates, were generally not hydroxylated by CitB. In contrast, ClaD can productively react with a variety of ketones (see 9, 27-30). The importance of this C4 substituent is also highlighted by the lack of reaction observed with 2,5-dimethylresorcinol (23). Based on preliminary analysis of models of these biocatalysts, we anticipate that a hydrogen bond acceptor is critical at the C4 position to achieve a catalytically active conformation of the substrate-enzyme complex. Current efforts are focused on obtaining engineered enzyme How does the ability of CitB to accept substituents at the C4 position compare to that of ClaD?","CitB generally does not hydroxylate substrates with greater steric bulk at C4, such as ketone substrates, whereas ClaD can productively react with a variety of ketones.",rag_qa
1501,"production capacity of 2,900 of ammonia per day (Figure ) for the low capital cost scenario. For the high capital cost scenario, the optimal production and distribution network results in 92 regional production facilities with an average distribution distance of 1,200 km and an average regional production capacity of 10,500 metric tons of ammonia per day.A high discount rate, here considered to be 10%, results in an average ammonia cost of 680 USD/t N H 3 for the low capital cost scenario and 1,230 USD/t N H 3 for the high capital cost scenario (Figure ). The optimal ammonia production and distribution network consists of 241 regional production facilities (Figure ) with an average distribution distance of 660 km (Figure ) and an average regional production capacity of 4,000 metric tons of ammonia per day (Figure ) for the low capital cost scenario. For the high capital cost scenario, the optimal production and distribution network results in 75 regional production facilities with an average distribution distance of 1,400 km and an average regional production capacity of 13,000 metric tons of ammonia per day. Therefore, the selected discount rate is an important parameter in shaping strategies for decarbonizing and decentralizing ammonia production. On that account, it is essential for governments and entities to provide funding programs for building renewable ammonia production infrastructure. These funding opportunities, having lower discount rates, would allow for lower ammonia costs, distribution distances, and a more decentralized and resilient production and distribution network for wind and photovoltaic electricity-driven ammonia production systems. These conclusions serve as crucial insights for decisionmakers in the landscape of renewable energy-driven ammonia production. What are the outcomes in terms of the number of regional production facilities, average distribution distance, and average regional production capacity if a high capital cost scenario is considered?","In a high capital cost scenario, the optimal production and distribution network results in 75 regional production facilities, an average distribution distance of 1,400 km, and an average regional production capacity of 13,000 metric tons of ammonia per day.",rag_qa
1502,"Screening of Nonadiabatic DynamicsBased on their promising ligand-field splitting, we performed nonadiabatic dynamics simulations for the complexes [VCl 3 (py-ph-py)] -(4), VCl 3 (im-im-im) (11), [VCl 3 (im-ph-im)] - (12), and VCl 3 (bi-bi-bi) (18) using the SH/LVC approach. As for VCl 3 (ddpd) (A, see Section 2.1), the potentials are parametrized at the CASSCF level of theory and corrected by using the CASPT2 vertical excitation energies in place of the CASSCF ones. For the newly designed complexes as well as for VCl 3 (ddpd), SH/LVC simulations of an ensemble of 200 trajectories were first propagated for a simulation time of 20 ps. For the complexes, that still exhibited larger singlet population, the simulation time was extended to 100 ps. All dynamics were initiated from a Wigner distribution around the triplet minimum geometry by excitation into the first absorption band The resulting time evolution of the diabatic electronic state populations that describe the excited-state dynamics of all complexes is shown by the thin lines in Figure . The diabatic states are states characterized by fixed electronic configurations, for which, in the present analysis, we use the electronic states at the triplet minimum geometry of each complex. In order to propose a kinetic model to explain the time evolution of the diabatic electronic state populations, we analyzed the individual pathways of a set of 100 trajectories through the different electronic states for each complex, see Section S5. Following this analysis, we identified reaction networks (discussed below) and, based on these, fitted exponential population curves; they are shown as thick lines in Figure <ref type=""figure"" For the newly designed complexes as well as for VCl 3 (ddpd), SH/LVC simulations of how many trajectories were first propagated for a simulation time of 20 ps?",200 trajectories,rag_qa
1503,"using immunofluorescence. Comparisons of pre-and post-LExM images of cells immunostained for a transfected ER marker revealed that areas with high colocalization could be clearly delineated from other closely associated membranes in the post-LExM image at a level of detail absent in the pre-LExM image (Figure ). An examination of representative line plots of fluorescent profiles from each image showed clear peaks separated by ~100 nm in the post-LExM image, in contrast to peaks ~300 nm width in the pre-LExM image. Similar increases in resolution were seen in post-LExM images of labeled PC with markers of the Golgi complex and mitochondria (Figures ), with the latter enabling specific visualization of the outer mitochondrial membrane compared to other associated membranes containing tagged PC. Together, these colocalization experiments demonstrate the ability of LExM to generate super-resolution images that can precisely identify the locations of PC-containing membranes. Whereas metabolic labeling of phospholipids with ProCho enables measurement of bulk membrane lipids, many important signaling phospholipids, such as phosphatidic acid (PA), are generated at much lower levels. We have developed a method termed IMPACT to visualize the activity of phospholipase Ds (PLDs), which generate PA, by leveraging the ability of these enzymes to attach bioorthogonally labeled primary alcohols onto phospholipids in a transphosphatidylation, or head group exchange, reaction (Figure ). To establish LExM as a more general strategy for ExM-based imaging of alkyne-labeled lipids, we subjected cells to IMPACT How do the widths of the peaks in the fluorescent profiles compare between the pre-LExM and post-LExM images?",The peaks in the post-LExM image are narrower than those in the pre-LExM image.,rag_qa
1504,"Fig.6shows the potential energy curves of the excited states of four molecules obtained from the qEOM-UCCSD/Davidson (solid circles) and its variational variant (empty squares) as a function of the respective bondlengths. The corresponding FCI and EOM-VQE energies are shown as dashed lines and solid crosses, respectively. The absolute errors of the qEOM- of the H 4 /4STO-3G. In this regard, the H 4 /STO-3G and H 2 O/STO-3G examples illustrate the advantage of using the Davidson algorithm within qEOM-UCCSD. Both qEOM 32 and EOM-VQE 40 diagonalize the entire Hamiltonian within the level of given excitation space, and hence the dimension of the matrix (size of Hilbert space) to diagonalize increases from 26 × 26 (SD) to 35 × 35 (SDTQ) for the H 4 /STO-3G and and 92 × 92 (SD) to 188 × 188 (SDT) for the H 2 O/STO-3G/FC. However, the Davidson algorithm allows one to work FIG. 6 :FIG. 7 :67FIG. 6: Excitation energies (singlet S and triplet T) for (a) H 2 , (b) H 4 , (c) LiH, and (d) H 2 O as a function of bondlength. The errors with respect to the FCI results are shown in the upper panel, where the shaded region indicates errors below the chemical accuracy of 1 kcal/mol ∼1.6 mE h . TABLE I :IInitial guess vectors for exceptions a .Molecule⟨S 2 ⟩ r (Å) Target state Initial guess vectorS 1|Φ 45 23 ⟩H 4 /STO-3G 0.0 1.8 -2.4S 21 √ 2 Which molecule, H4/STO-3G or H2O/STO-3G, has a larger Hilbert space dimension in the given text?",The H2O/STO-3G molecule has a larger Hilbert space dimension compared to H4/STO-3G.,rag_qa
1505,"IntroductionPerfluoroalkyls (PFAS, also known as forever or bio-cumulative compounds) have recently emerged as a class of chemicals that urgently requires effective detection and removal. These compounds, mainly perfluorooctanoic acid (PFOA) and perfluorooctanoic sulfonic acid (PFOS), are common in industry as synthetic surfactants for the synthesis of polymer materials used in carpeting, upholstery, apparel, floor wax, textiles, firefighting foams, and sealants. Despite their ubiquity, PFAS have shown to be extremely persistent in the environment. Their slow degradability has led to an overwhelming abundance in the soil, dust, air, and groundwater.Unfortunately, these compounds have also been identified as carcinogens, among many other health effects, making them a global health threat. The detection and efficient removal of PFAS has thus become an important topic in recent years as these ""forever chemicals"" continue to be found in daily-use products and drinking water sources. These environmental factors coupled with the unique physical and chemical properties of PFAS require novel materials and sensing platforms for rapid and sensitive detection of these pernicious compounds.The typical strategy for sensitively detecting chemicals is to use high surface-area materials. In this context, metal organic frameworks (MOFs) are an attractive materials family as they provide a rich library of systems with high surface area, intrinsic porosity, and high molecular adsorptivity. They have been extensively studied for a variety of applications ranging from catalysis, energy storage, chemical capture, as well as sensing. <ref Why are PFAS considered a global health threat?","PFAS are considered a global health threat because they have been identified as carcinogens and have many other health effects. Their slow degradability leads to an overwhelming abundance in the soil, dust, air, and groundwater, making them persistently present in the environment.",rag_qa
1506,"IntroductionPhotoredox catalysis has emerged in the last decade as an important approach to perform new organic transformations. These reactions include cyclizations, cross couplings, amine and olefin functionalizations and are routinely used in the synthesis of pharmacophores and drug-like molecules. Typically, photoredox catalysis is driven by either energy transfer (EnT) or photoinduced electron transfer (PET) between the photocatalyst and a quencher which forms a reactive radical or ionic species that initiates the desired reactivity. The mechanism for PET occurs in one of two ways: (i) Reductive quenching, whereby the photocatalyst is quenched through acceptance of an electron from a reductant, or (ii) oxidative quenching, whereby the photocatalyst donates an electron to an oxidant (Figure ). The quenching agent may be an integrated component of the transformation, such as one of the organic substrates or a co-catalyst, or a sacrificial quencher that serves to convert the photocatalyst to a species that can oxidize or reduce the organic substrate, such as O2 or alkyl amines. Shedding light on quenching steps within a photoredox reaction is crucial to gain mechanistic insights <ref type=""bibr"" Why does photoredox catalysis involve mechanisms such as reductive and oxidative quenching?",Photoredox catalysis involves mechanisms such as reductive and oxidative quenching because these processes allow the photocatalyst to either accept an electron from a reductant or donate an electron to an oxidant. This electron transfer is crucial for forming reactive radical or ionic species that initiate the desired reactivity in organic transformations.,rag_qa
1507,"Hydrogen storageAn important component of the supply chains of fossil fuels is the storage facilities. This is particularly relevant for gaseous fuels such as natural gas, where large-scale storage requires large volumes that can only be found underground. Storage of energy carriers is vital to the social acceptance, immediate implementation, and economy inclusion. It is also the primary method of coping with the fluctuations in supply and demand. One of the causes of the spike in the natural gas price at the end of 2021 was indeed the depletion of the European gas reservoirs that were put under stress by the decreased natural gas supply from abroad, namely Russia.Underground storage of hydrogen can be done in a similar fashion as the underground storage of natural gas i.e., in salt caverns. Salt caverns are synthetic subsurface structures that are developed by 'washing' away salt from an underground salt deposit until a hollow structure is formed. Salt caverns offer the most promising underground storage option due to the large sealing capacity of rock salt, its inert nature, as well as their flexibility toward injection/withdrawal cycles. Although salt deposits are not commonplaces in the world, they are not particularly rare, either: there is a significant amount of salt deposits spread throughout Europe (Figure ). It is estimated that the total on-and off-shore European hydrogen storage potential is 84.8 PWhH2, which represents more than 8 times of the total final energy consumption in Europe in 2020. This reinforces the potential to store significant amounts of H2 in Europe, enough to cover a potential surge in demand in the coming decades.The investigation of underground What is the estimated total on-and off-shore European hydrogen storage potential?",84.8 PWhH2,rag_qa
1508,"(Fig. ). CO on this Lewis acid site desorbs under vacuum at 100 ⁰C. Re-admission of CO at room temperature restores the CO band on alumina clusters but does not affect the 2252 cm -1 band (Fig. ). Further, introduction of NO on this sample does not lead to displacement of CO (Fig. ), indicative of Al(III) sites which do not form stable NO complexes, but can coordinate CO.Upon introduction of water vapor in the IR cell at room temperature on the 650 ⁰C dehydrated samples, then we heated the sample under high vacuum at 450 ⁰C, no CO adsorption band was observed at 2252 cm -1 but CO signatures on EFAL (alumina clusters) were observed (Fig. ).We then heated the sample at 650 ⁰C in the IR cell, adsorbed CO at room temperature which led to the formation of the 2252 cm -1 band (Fig. ). This confirms that Al cation strongly coordinates water under ambient conditions or at slightly elevated temperatures as the zeolite is thermally dehydrated and that high temperatures are required to reversibly dehydrate this Al species. Dehydration results in bare +3 Al cation that has to be charge balanced by Al the framework triplet.We further exposed the 650 ⁰C activated H-FAU sample to D2 at 25, 50 and 100 ⁰C (Fig. ).This led to evolution of hydrides with characteristic Al-D stretches in the 1430-1370 cm -1 region (Fig. ) . Correspondingly, OD bands appeared in the D stretching region due to heterolytic D2 dissociation on Al-O sites of extra-framework alumina (Fig. ). Al hydride formation on EFAL species (alumina clusters) was recently demonstrated for H-ZSM-5 <ref type=""bibr"" What happens when water vapor is introduced in the IR cell at room temperature on the 650 ⁰C dehydrated samples and then the sample is heated under high vacuum at 450 ⁰C?","No CO adsorption band is observed at 2252 cm-1, but CO signatures on EFAL (alumina clusters) are observed.",rag_qa
1509,Figure 21 .21Figure 21. Results of the micromixing study employing competitive-consecutive reactions when 𝛿 = 𝐿 for all data points. The chart shows good agreement between the experimental data points at 1 and 4.3 cP and the micromixing model from this study.The poorer agreement at 9 and 12 cP is believed to be a result of experimental viscosities that were lower than measured due to the shear-thinning behavior of CMC and the very high shear environment of the impingement zone. Key is given in Figure19.  Table 1 .1Some characteristics of impinging sheet devices with water as the liquid. 𝑑 𝑜 = equivalent orifice diameter; 𝛥𝑃 = pressure drop; 𝑄 = single sheet flowrate; 𝜑 = sheet spread angle; 𝑅 𝑖 = distance from theoretical single sheet origin to impingement zone; 𝑠 𝑖 = calculated single sheet thickness at impingement (from Eq. 2).Device 𝑑 𝑜 (cm) 𝛥𝑃 (bar) 𝑄 (L/min) 𝜑(deg) 𝑅 𝑖 (cm) 𝑠 𝑖 (μm)M10.120.300.5942.533M20.190.301.251132.560M30.270.101.441072.5131M40.370.102.9982.5278 At what viscosities does the chart show good agreement between the experimental data points and the micromixing model from this study?,1 and 4.3 cP,rag_qa
1510,"CO adsorption at tri-coordinated Al in framework positionWe explored several ways to create tri-coordinated Al in framework position in order to increase its affinity for CO adsorption and provide sufficient space for CO (Table ).  T-O cleavage in the vicinity of a bridging OH groupWe cm -1 in the structure CO/Fr1, while the latter case the corresponding value is lower, 2159 cm -1 . As a reference, we also considered the CO adsorption to a zeolite proton in the regular structure containing one Al center (structure CO/OH). The calculated BE of CO is -0.34 eV, while the C-O vibrational frequency is 2173 cm -1 . Why was the creation of tri-coordinated Al in framework positions explored?",The creation of tri-coordinated Al in framework positions was explored to increase its affinity for CO adsorption and provide sufficient space for CO.,rag_qa
1511,"predict stable A-T and C-G stacks/Watson-Crick pairs in comparison to the CCSD(T) benchmarks. In contrast, both BLYP and B3LYP considerably underestimate these interaction energies. As a result, the underbinding tendencies in BLYP and B3LYP become even more pronounced in the periodic systems (since both stacking and Watson-Crick pairs are now present in the periodic system), leading to the geometric distortions seen in Figure . While Figure only depicts the poly(G-C) strands for brevity, we observed similar geometric trends in poly(A-T) in which only LDA and B3LYP-D gave stable structures. Our results also corroborate previous molecular dynamics simulations on a DNA dodecamer, which suggested that the double-helical structure is not stable when dispersion interactions are not incorporated. 58 Are helical structures generally stable when dispersion interactions are not incorporated?",Helical structures are generally not stable when dispersion interactions are not incorporated.,rag_qa
1512,"fitted exponential population curves; they are shown as thick lines in Figure . As the fitted lines follow the calculated populations closely, the proposed reaction networks are sufficient to describe the excited-state dynamics, despite some trajectories exhibiting more complex decay processes (see Section S5). The time constants from the exponential fits are reported in Section S6, which also includes a more detailed discussion on how the mechanisms were established.The mechanism of the excited-state dynamics of VCl 3 (ddpd) has been discussed in Section 2.1. In short, intersystem crossing from the 3 T 1 ' states (dark blue line) populates singlet states (violet line) which reach a maximum population of 43% at ca. 4 ps. Afterwards, the singlet population falls again due to intersystem crossing to the 3 T 2 states (green line) from where the population relaxes to the 3 T 1 ground states (red line). Not all population leaves the singlet states, however, as we find a singlet population of ca. 9% after 100 ps that can be available for phosphorescence. Similar to VCl 3 (ddpd), we find pronounced intersystem crossing that populates the singlet states in all four newly designed complexes. During the simulations each singlet population reaches at least 41%, the largest one being 54% in the case of [VCl 3 (im-ph-im)] -, see Figure . All singlet population maxima are found within the first 5 ps simulation times. At later simulation times all singlet populations drop to lower values, however, leading to two different outcomes among the four complexes.For [VCl 3 (py-ph-py)] -and VCl 3 (im-im-im), the singlet population drops to values around 1% already on a 20 ps time scale, making them less promising candidates for 3d-luminophores. In contrast, for [VCl 3 (im-ph-im)] -and VCl 3 (bi-bi-bi), we find long-lived singlet populations for the full Which complex between [VCl 3 (im-ph-im)] - and [VCl 3 (py-ph-py)] - reaches a higher maximum singlet population percentage?",[VCl 3 (im-ph-im)] - reaches a higher maximum singlet population percentage than [VCl 3 (py-ph-py)] -.,rag_qa
1513,"current densities of about 20 mA cm -2 with minimal overvoltage losses, i.e. less than 0.3 V for extended periods of time (months or years), using cheap and earthabundant elements. The water electrolyzer therefore represents the under-developed component of this approach. Figure 2. AM0 and AM1.5 solar spectra, together with the portion of the spectrum accessible by a double junction tandem perovskite/Si solar cell. In this example, the hybrid organic/inorganic perovskite is the wide-bandgap top absorber, with a bandgap of 1.68 eV (cutoff at ~ 740 nm). Single crystalline, n-type silicon is the narrow-bandgap bottom absorber, with a bandgap of 1.12 eV at room temperature (cutoff at around 1107 nm). AM: Air Mass; UV: Ultraviolet radiation; VIS: Visible radiation; NIR: Near-infrared radiation; SWIR: short wavelength infrared radiation.Catalytic water splitting using photons or electricity occurs in a single step, as equation 3 shows. H2 +1/2 O2 → H2O (3) Water electrolysis processes have been extensively studied and reviewed in recent years, hence a vast amount of literature reviewing the processes already exists. Here we will only highlight the common production methods of green hydrogen, that differ in the type of charge carrier that completes the electric circuit of the electrolytic cell (Figure ):• Alkaline electrolysisthe charge carrier is -OH. This is the most common process for producing high-purity hydrogen for uses such as in the food industry (e.g., in the hydrogenation of triglycerides and fatty acids for human consumption) as well as in Which has a higher bandgap, the hybrid organic/inorganic perovskite or the single crystalline, n-type silicon?","The hybrid organic/inorganic perovskite has a higher bandgap than the single crystalline, n-type silicon.",rag_qa
1514,"of cross-catalysis: the initial exponential growth of the product followed by a reduction in rate as the fragment pieces are consumed. At 30 °C, the optimal temperature for this 18mer sequence, the DNA-I (14 nM) initiated reaction consumed all the limiting fragments within 45 minutes at these fragments and enzyme concentrations of 1.4-2.8 µM and 2.3 µM, respectively. Moreover, as shown in our earlier work, we have also observed a background-triggered process where exponential amplification occurred without the presence of an initial template (DNA-I) (open circles, Figure ). This process is attributed to a pseudo-blunt end ligation of the four fragments in the absence of any DNA-I templates. This ligation is not a true blunt end ligation, performed facilely by T4 DNA ligase, as the duplex that results from hybridization of Ia and IIaP has a 5'-phosphate abasic nucleotide, which should not interact with the 5'-phosphate deoxyadenosine single-base overhang from the IbP:Iib fragment duplex, hence our use of the term pseudo-blunt end. We have observed that T4 DNA ligase triggers this background process in all of the sequences that we have successfully amplified by LIDA suggesting that the enzyme is also effective at ligating either at or across from abasic single-nucleotide overhangs. First, we focused on identifying the kinetics of this background ligation reaction to allow us to more accurately incorporate the background triggered process into our kinetic model. The efficient ligation of 5'-phosphate abasic strands by T4 DNA ligase in templated ligations has long been known, but to the best of our knowledge, the ligation behavior of a 5'-single At what temperature, the optimal temperature for this 18mer sequence, did the DNA-I (14 nM) initiated reaction consume all the limiting fragments within 45 minutes?",30 °C,rag_qa
1515,Explain the structure and notable chemical features of the molecule defined by CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.,"The molecule is an indole alkaloid. It has a role as an antiparkinson drug, a hormone antagonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergotaman.",molecule_captioning
1516,Describe the molecular structure represented by the SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O using clear chemical terminology.,"The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.",molecule_captioning
1517,"Using chemical knowledge, describe the molecule represented by the SMILES CCCCC[C@H]1O[C@H]1C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO, highlighting important substructures.","The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.",molecule_captioning
1518,"Produce a detailed, text-based molecular description for the compound encoded as CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O.","The molecule is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.",molecule_captioning
1519,"Using chemical knowledge, describe the molecule represented by the SMILES COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O, highlighting important substructures.","The molecule is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.",molecule_captioning
1520,"Produce a detailed, text-based molecular description for the compound encoded as CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1.","The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.",molecule_captioning
1521,"Given the SMILES CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O, provide a detailed description of the molecule, including its key structural features.",The molecule is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.,molecule_captioning
1522,Explain the structure and notable chemical features of the molecule defined by COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]2OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O.,"The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has a role as a bacterial metabolite and an antimicrobial agent. It is an alpha-L-rhamnoside, a carboxylic ester, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.",molecule_captioning
1523,Explain the structure and notable chemical features of the molecule defined by N[C@H]1C(=O)N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2OS(=O)(=O)O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O.,"The molecule is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).",molecule_captioning
1524,"Based on the SMILES CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.",molecule_captioning
1525,Provide a detailed molecular caption for the compound specified by the SMILES [25Mg].,"The molecule is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2.",molecule_captioning
1526,"From the SMILES notation CCCCCC(=O)N[C@@H](O)C(=O)[O-], generate a thorough description of the molecule’s chemical characteristics.",The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.,molecule_captioning
1527,"From the SMILES notation C[C@@H]1CC[C@H]2C(C(=O)O)=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]132, generate a thorough description of the molecule’s chemical characteristics.","The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.",molecule_captioning
1528,"Given the SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC, provide a detailed description of the molecule, including its key structural features.","The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).",molecule_captioning
1529,Write a comprehensive chemical description of the molecule encoded as O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)C(O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O.,"The molecule is a myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. It derives from a myo-inositol.",molecule_captioning
1530,"From the SMILES notation CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1, generate a thorough description of the molecule’s chemical characteristics.","The molecule is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.",molecule_captioning
1531,Write a comprehensive chemical description of the molecule encoded as CNc1cc2c(cc1C)nc1c(=O)nc([O-])nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO.,"The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.",molecule_captioning
1532,"Produce a detailed, text-based molecular description for the compound encoded as [NH3+][C@@H](CS)C(=O)NCC(=O)[O-].","The molecule is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.",molecule_captioning
1533,Provide a detailed molecular caption for the compound specified by the SMILES C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1.,"The molecule is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.",molecule_captioning
1534,Write a comprehensive chemical description of the molecule encoded as CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)ccc1O.,The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.,molecule_captioning
1535,Describe the molecular structure represented by the SMILES Nc1cnn(C(=O)/C(O)=C/C=C/C(=O)O)c(=O)c1Cl using clear chemical terminology.,The molecule is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).,molecule_captioning
1536,"Given the SMILES CC(=O)N(O)CCCN, provide a detailed description of the molecule, including its key structural features.",The molecule is a member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has a role as a metabolite. It derives from a trimethylenediamine.,molecule_captioning
1537,Write a comprehensive chemical description of the molecule encoded as CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1.,"The molecule is a member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, a P450 inhibitor and an antioxidant. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative. It derives from a nodakenetin.",molecule_captioning
1538,Describe the molecular structure represented by the SMILES CCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-] using clear chemical terminology.,"The molecule is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.",molecule_captioning
1539,Write a comprehensive chemical description of the molecule encoded as [Sm+3].,The molecule is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.,molecule_captioning
1540,"From the SMILES notation C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O, generate a thorough description of the molecule’s chemical characteristics.","The molecule is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.",molecule_captioning
1541,"Using chemical knowledge, describe the molecule represented by the SMILES CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(=O)O, highlighting important substructures.",The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).,molecule_captioning
1542,Describe the molecular structure represented by the SMILES O=C(O)CNC(=O)c1ccccc1 using clear chemical terminology.,The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.,molecule_captioning
1543,"Based on the SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCOCC3)s2)o1, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.",molecule_captioning
1544,Write a comprehensive chemical description of the molecule encoded as Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.,"The molecule is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.",molecule_captioning
1545,"Based on the SMILES COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.",molecule_captioning
1546,"Produce a detailed, text-based molecular description for the compound encoded as CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O.","The molecule is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.",molecule_captioning
1547,Provide a detailed molecular caption for the compound specified by the SMILES N[C@@H](CCP(=O)(O)O)C(=O)O.,The molecule is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.,molecule_captioning
1548,"Given the SMILES CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@@H]1O, provide a detailed description of the molecule, including its key structural features.",The molecule is the L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.,molecule_captioning
1549,Explain the structure and notable chemical features of the molecule defined by CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(F)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.,"The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4""-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.",molecule_captioning
1550,Provide a detailed molecular caption for the compound specified by the SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.,"The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).",molecule_captioning
1551,Write a comprehensive chemical description of the molecule encoded as CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.,The molecule is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.,molecule_captioning
1552,"Based on the SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.",molecule_captioning
1553,Explain the structure and notable chemical features of the molecule defined by C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.,The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.,molecule_captioning
1554,"Using chemical knowledge, describe the molecule represented by the SMILES CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1, highlighting important substructures.","The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.",molecule_captioning
1555,Describe the molecular structure represented by the SMILES CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O using clear chemical terminology.,"The molecule is a methyl-branched fatty acid that is tetracosanoic acid (lignoceric acid) substituted by a methyl group at position 22. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid.",molecule_captioning
1556,Provide a detailed molecular caption for the compound specified by the SMILES O=C(O)C1CCCCN1.,The molecule is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.,molecule_captioning
1557,"From the SMILES notation O.O.O.O.O=S(=O)([O-])[O-].[Be+2], generate a thorough description of the molecule’s chemical characteristics.","The molecule is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.",molecule_captioning
1558,"Based on the SMILES Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.",molecule_captioning
1559,Provide a detailed molecular caption for the compound specified by the SMILES Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].,The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).,molecule_captioning
1560,You are an expert chemist. Describe the molecule represented by CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O in detail.,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).",molecule_captioning
1561,Write a comprehensive chemical description of the molecule encoded as CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.,"The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.",molecule_captioning
1562,"Produce a detailed, text-based molecular description for the compound encoded as O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1.",The molecule is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).,molecule_captioning
1563,"From the SMILES notation C=C1CCOC1=O, generate a thorough description of the molecule’s chemical characteristics.",The molecule is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.,molecule_captioning
1564,"Produce a detailed, text-based molecular description for the compound encoded as C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O.",The molecule is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.,molecule_captioning
1565,"Produce a detailed, text-based molecular description for the compound encoded as COC(C)(C)C(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C.",The molecule is a carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spheroidene.,molecule_captioning
1566,You are an expert chemist. Describe the molecule represented by CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] in detail.,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.,molecule_captioning
1567,"Given the SMILES CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO, provide a detailed description of the molecule, including its key structural features.","The molecule is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.",molecule_captioning
1568,"From the SMILES notation CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O, generate a thorough description of the molecule’s chemical characteristics.","The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.",molecule_captioning
1569,"Using chemical knowledge, describe the molecule represented by the SMILES CN(C)c1ccc2[nH]c3c(C([NH3+])=O)cc(=O)c(=O)c=3oc2c1, highlighting important substructures.","The molecule is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.",molecule_captioning
1570,Describe the molecular structure represented by the SMILES COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC using clear chemical terminology.,"The molecule is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.",molecule_captioning
1571,Write a comprehensive chemical description of the molecule encoded as NCCCC(O)(P(=O)(O)O)P(=O)(O)O.,"The molecule is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).",molecule_captioning
1572,Write a comprehensive chemical description of the molecule encoded as COC(=O)c1nc(C2CC2)nc(N)c1Cl.,"The molecule is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.",molecule_captioning
1573,Describe the molecular structure represented by the SMILES CN[C@@H](C)C(=O)O using clear chemical terminology.,The molecule is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.,molecule_captioning
1574,"Given the SMILES COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])ccc1O, provide a detailed description of the molecule, including its key structural features.",The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.,molecule_captioning
1575,"Given the SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O, provide a detailed description of the molecule, including its key structural features.",The molecule is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.,molecule_captioning
1576,You are an expert chemist. Describe the molecule represented by CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O in detail.,"The molecule is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.",molecule_captioning
1577,Describe the molecular structure represented by the SMILES CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O using clear chemical terminology.,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).",molecule_captioning
1578,Write a comprehensive chemical description of the molecule encoded as CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O.,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.",molecule_captioning
1579,"Using chemical knowledge, describe the molecule represented by the SMILES CCCCCCCc1[nH]c2ccccc2c(=O)c1O, highlighting important substructures.",The molecule is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.,molecule_captioning
1580,"From the SMILES notation CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1, generate a thorough description of the molecule’s chemical characteristics.",The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.,molecule_captioning
1581,"Using chemical knowledge, describe the molecule represented by the SMILES C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23, highlighting important substructures.","The molecule is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).",molecule_captioning
1582,Provide a detailed molecular caption for the compound specified by the SMILES Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1.[Cl-].,"The molecule is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.",molecule_captioning
1583,"Based on the SMILES C[C@H](O)/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-], explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.",molecule_captioning
1584,You are an expert chemist. Describe the molecule represented by CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-] in detail.,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.",molecule_captioning
1585,Describe the molecular structure represented by the SMILES O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]7[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]8CO)O[C@H]7C(=O)O)O[C@@H]6COS(=O)(=O)O)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O1 using clear chemical terminology.,"The molecule is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.",molecule_captioning
1586,Explain the structure and notable chemical features of the molecule defined by CCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O.,The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).,molecule_captioning
1587,You are an expert chemist. Describe the molecule represented by CC[C@@H](O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)[O-] in detail.,"The molecule is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.",molecule_captioning
1588,You are an expert chemist. Describe the molecule represented by CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O in detail.,"The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.",molecule_captioning
1589,Provide a detailed molecular caption for the compound specified by the SMILES CCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC.,The molecule is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.,molecule_captioning
1590,You are an expert chemist. Describe the molecule represented by CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@H]13)C2(C)C in detail.,"The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.",molecule_captioning
1591,"Produce a detailed, text-based molecular description for the compound encoded as CC[C@H](C)[C@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O)cccc4C3=O)N21.","The molecule is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.",molecule_captioning
1592,You are an expert chemist. Describe the molecule represented by CCOP(=O)(SC(C)CC)N1CCSC1=O in detail.,"The molecule is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.",molecule_captioning
1593,"From the SMILES notation C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O, generate a thorough description of the molecule’s chemical characteristics.","The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.",molecule_captioning
1594,"Using chemical knowledge, describe the molecule represented by the SMILES CC(O)C(C)O, highlighting important substructures.","The molecule is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.",molecule_captioning
1595,You are an expert chemist. Describe the molecule represented by CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@H]45 in detail.,"The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.",molecule_captioning
1596,"From the SMILES notation CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1, generate a thorough description of the molecule’s chemical characteristics.",The molecule is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.,molecule_captioning
1597,"Using chemical knowledge, describe the molecule represented by the SMILES CC(C)CC(=O)[O-], highlighting important substructures.","The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.",molecule_captioning
1598,You are an expert chemist. Describe the molecule represented by C[C@@](O)(CCO)CC(=O)O in detail.,The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.,molecule_captioning
1599,"Based on the SMILES c1ccc(-c2noc(-c3cccs3)n2)cc1, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.",molecule_captioning
1600,Explain the structure and notable chemical features of the molecule defined by COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1.,"The molecule is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.",molecule_captioning
1601,Describe the molecular structure represented by the SMILES C1CC1 using clear chemical terminology.,The molecule is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.,molecule_captioning
1602,Describe the molecular structure represented by the SMILES CCCCCC/C=C/C=O using clear chemical terminology.,"The molecule is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.",molecule_captioning
1603,Describe the molecular structure represented by the SMILES CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] using clear chemical terminology.,"The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.",molecule_captioning
1604,Describe the molecular structure represented by the SMILES CCCCCCCCCCC(O)C(=O)[O-] using clear chemical terminology.,The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.,molecule_captioning
1605,You are an expert chemist. Describe the molecule represented by CSCCC/C=[N+](/[O-])O in detail.,The molecule is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.,molecule_captioning
1606,"Based on the SMILES C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O, explain the molecule’s functional groups, ring systems, and overall structure.","The molecule is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).",molecule_captioning
1607,"From the SMILES notation CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C, generate a thorough description of the molecule’s chemical characteristics.",The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.,molecule_captioning
1608,Write a comprehensive chemical description of the molecule encoded as CCCCCC/C=C\CCCCCCCC(N)=O.,The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It derives from a palmitoleic acid.,molecule_captioning
1609,"From the SMILES notation CC(C)C1CC[C@H](C)CCC[C@H](C)CC1, generate a thorough description of the molecule’s chemical characteristics.",The molecule is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.,molecule_captioning
1610,Explain the structure and notable chemical features of the molecule defined by COc1cc(C2Oc3c(OC)cc(/C=C/CO)cc3C2CO)ccc1O.,"The molecule is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as a plant metabolite and an anti-inflammatory agent. It is a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol.",molecule_captioning
1611,Write a comprehensive chemical description of the molecule encoded as CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).",molecule_captioning
1612,Explain the structure and notable chemical features of the molecule defined by CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O.,The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.,molecule_captioning
1613,"Produce a detailed, text-based molecular description for the compound encoded as N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)C(=O)O.",The molecule is a Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. It derives from a glutathione.,molecule_captioning
1614,"Produce a detailed, text-based molecular description for the compound encoded as Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1.","The molecule is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.",molecule_captioning
1615,Do patients with localized prostate cancer treatment really want more aggressive treatment?,"No, most patients with localized prostate cancer prefer the lower radiation dose. Our findings indicate that many patients attach more weight to specific quality-of-life aspects (eg, GI toxicity) than to improving survival. Treatment preferences of patients with localized prostate cancer can and should be involved in radiotherapy decision making.",true_false
1616,Is the first urinary albumin/creatinine ratio (ACR) in women with suspected preeclampsia a prognostic factor for maternal and neonatal adverse outcome?,"Yes, aCR is an independent prognostic factor for maternal and neonatal adverse outcomes in suspected preeclampsia. ACR may be useful to inform risk predictions within a prognostic model.",true_false
1617,Is routine intraoperative frozen-section examination of sentinel lymph nodes in breast cancer worthwhile?,"Maybe, in breast cancer patients having SLN biopsy, the failure of routine intraoperative FS is largely the failure to detect micrometastatic disease. The benefit of routine intraoperative FS increases with tumor size. Routine FS may not be indicated in patients with the smallest invasive cancers.",true_false
1618,Does the treatment of amblyopia normalise subfoveal choroidal thickness in amblyopic children?,"No, although a six-month treatment of amblyopia increased the visual acuity of the anisometropic hyperopic amblyopic eyes, it could not significantly change choroidal thickness. Our results were in accordance with the conventional explanation, which suggests visual cortex and lateral geniculate nucleus abnormalities in the pathophysiology of amblyopia.",true_false
1619,Can nurse-led preoperative education reduce anxiety and postoperative complications of patients undergoing cardiac surgery?,"Yes, preoperative education delivered by nurses reduced anxiety and postoperative complications of patients undergoing cardiac surgery, but it was not effective in reducing readmissions or length of stay.",true_false
1620,Is portable ultrasonography accurate in the evaluation of Schanz pin placement during extremity fracture fixation in austere environments?,"Yes, despite the statistical imparity of pin protrusion measurement via ultrasound compared to that of gross dissection, a consideration of the clinical relevance of ultrasound measurement bias during an austere operating theatre leads to the conclusion that ultrasonography is an adequate methodology for Schanz pin protrusion measurement.",true_false
1621,Is eligibility for a chemotherapy protocol a good prognostic factor for invasive bladder cancer after radical cystectomy?,"Yes, these data suggest that being willing and fit enough for a chemotherapy protocol is a good prognostic factor for invasive bladder cancer. This eligibility bias emphasizes the need for prospective, randomized trials, and indicates that single-group studies using historical or matched controls have to be interpreted with caution.",true_false
1622,Vertical lines in distal esophageal mucosa (VLEM): a true endoscopic manifestation of esophagitis in children?,"Yes, histology usually demonstrated moderate to severe inflammation when VLEM were present. VLEM may be a highly specific endoscopic feature of esophagitis in children.",true_false
1623,Prompting Primary Care Providers about Increased Patient Risk As a Result of Family History: Does It Work?,"No, no change occurred upon instituting simple, at-the-visit family history prompts geared to improve PCPs' ability to identify patients at high risk for 6 common conditions. The results are both surprising and disappointing. Further studies should examine physicians' perception of the utility of prompts for family history risk.",true_false
1624,Amblyopia: is visual loss permanent?,"No, older people with a history of amblyopia who develop visual loss in the previously normal eye can experience recovery of visual function in the amblyopic eye over a period of time. This recovery in visual function occurs in the wake of visual loss in the fellow eye and the improvement appears to be sustained.",true_false
1625,Standardizing care in medical oncology: are Web-based systems the answer?,"Maybe, although the provision of high-quality evidence-based resources, electronic or otherwise, is essential for standardizing care and improving patient outcomes, the authors' findings demonstrate that this alone does not ensure uptake. It is important to understand end-users, the environment in which they operate, and the basic infrastructure required to implement such a system. Implementation must also be accompanied by continuing education and endorsement to ensure both long-term sustainability and use of the system to its full potential.",true_false
1626,Is there a connection between sublingual varices and hypertension?,"Yes, an association was found between sublingual varices and hypertension. Examining the lateral borders of the tongue is easily done, causes no harm and could be a valuable method for the dental profession to take active part in preventive healthcare.",true_false
1627,Is There an Additional Value of Using Somatostatin Receptor Subtype 2a Immunohistochemistry Compared to Somatostatin Receptor Scintigraphy Uptake in Predicting Gastroenteropancreatic Neuroendocrine Tumor Response?,"No, “st2a IHC of tumor samples has no additional value compared to SRS uptake using OctreoScan® in predicting tumor response after PRRT.",true_false
1628,Does accompanying metabolic syndrome contribute to heart dimensions in hypertensive patients?,"Maybe, left ventricular dimensions are not influenced by MetS. Rather than MetS, hypertension is primarily responsible for changes in left ventricular dimensions. However, left atrial enlargement is more prominent in patients with MetS, suggesting that each MetS criterion contributes to left ventricular diastolic dysfunction.",true_false
1629,"Do the changes in the serum levels of IL-2, IL-4, TNFalpha, and IL-6 reflect the inflammatory activity in the patients with post-ERCP pancreatitis?","Yes, the enhancement of serum TNFalpha and IL-6 levels in the patients with ERCP-induced pancreatitis reflects the inflammatory activity. Additionally, these cytokines together with IL-4 can be used in clinical laboratory monitoring of ERCP.",true_false
1630,Are complex coronary lesions more frequent in patients with diabetes mellitus?,"Yes, complex coronary lesions such as bifurcation and ostial lesions were significantly more common in diabetic patients than in nondiabetic patients. Greater age and the presence of DM were independent predictors for these complex lesions. These results may help to explain the poor prognosis of coronary artery disease among diabetic patients.",true_false
1631,Do resident's leadership skills relate to ratings of technical skill?,"Yes, general surgery research residents' intraoperative leadership skills showed significant correlations to their perceptions of skill decay and task difficulty during a bowel repair. Evaluating resident's directional instructions may provide an additional individualized intraoperative assessment metric. Further evaluation relating to operative performance outcomes is warranted.",true_false
1632,Diffusion-weighted echo-planar MR imaging of primary parotid gland tumors: is a prediction of different histologic subtypes possible?,"Yes, …piDWI has the potential to differentiate pleomorphic adenoma and myoepithelial adenomas from all other examined entities. Due to an overlap not only within the group of benign and malignant lesions but also between groups, diagnoses should not be addressed on the basis of ADC values solely. Therefore, further studies combining DWI, morphologic criteria, and probably other MR imaging techniques seem warranted.",true_false
1633,Can myometrial electrical activity identify patients in preterm labor?,"Yes, measuring myometrial electrical activity may enhance identification of patients in true premature labor.",true_false
1634,Adults with mild intellectual disabilities: can their reading comprehension ability be improved?,"Yes, the presently used intervention programme provides a good starting point for adults with ID to become better readers.",true_false
1635,Does feeding tube insertion and its timing improve survival?,"No, neither insertion of PEG tubes nor timing of insertion affect survival.",true_false
1636,Preoperative locoregional staging of gastric cancer: is there a place for magnetic resonance imaging?,"No, our prospective study confirmed the leading role of EUS and MDCT in the staging of gastric cancer and did not prove, at present, the value of the clinical use of MRI.",true_false
1637,Assessing joint line positions by means of the contralateral knee: a new approach for planning knee revision surgery?,"Yes, as a new assessment method, we have suggested to assess the JL by means of radiographs of the contralateral knee. The most precise parameter was found to be the distance between the fibular head and the JL. The level of arthritis, age, gender, visibility of the landmarks, and misalignment did not influence measurement accuracy. This parameter is the first tibia-related landmark for assessing the JL, which advantageously corresponds to the tibia-first technique in revision surgery.",true_false
1638,Can gingival crevicular blood be relied upon for assessment of blood glucose level?,"Yes, the data from this study has shown that GCB collected during diagnostic periodontal examination can be an excellent source of blood for glucometric analysis.",true_false
1639,Mammographic screening in Sami speaking municipalities and a control group. Are early outcome measures influenced by ethnicity?,"Yes, despite a lower risk of breast cancer, the Sami attended the NBCSP more frequently than the control group. The recall and cancer detection rate was lower among the Sami compared with the non-Sami group.",true_false
1640,"Marital status, living arrangement and mortality: does the association vary by gender?","Yes, evaluation of living arrangements is crucial for identifying and explaining gender differences in mortality risks by marital status. The impact of living alone and living with a partner seems to be different in men and women.",true_false
1641,Inhibin: a new circulating marker of hydatidiform mole?,"Yes, in this small study serum inhibin concentrations higher than those found in the early follicular phase one to two weeks after evacuation of a hydatidiform mole seemed to be specific for persistent trophoblastic disease. Further data are needed to confirm these promising results.",true_false
1642,Is there a relationship between complex fractionated atrial electrograms recorded during atrial fibrillation and sinus rhythm fractionation?,"No, H1) There is little overlap between regions of CFAEs during AF and regions of SRF measured in the time domain or the frequency domain, (2) the majority of SRF appears to occur in regions with wave-front collision, (3) the distribution of SRF is similar in patients with AF and normal controls, suggesting that this may not have an important role in AF maintenance and may not be a suitable ablation target.",true_false
1643,Is high-sensitivity C-reactive protein associated with carotid atherosclerosis in healthy Koreans?,"No, both hsCRP levels and the carotid IMT were strongly correlated with conventional cardiovascular risk factors, but there was no independent association between hsCRP levels and carotid IMT in healthy Korean adults.",true_false
1644,Proliferative index obtained by DNA image cytometry. Does it add prognostic information in Auer IV breast cancer?,"Yes, according to ICM-DNA values corresponding to the S + G2/M region, patients with breast cancers classified as Auer IV can be divided into subgroups with different tumor characteristics and prognoses.",true_false
1645,Does rural or urban residence make a difference to neonatal outcome in premature birth?,"Yes, premature births from rural mothers have a higher risk of stillbirth and mortality in neonatal intensive care than urban infants.",true_false
1646,Do mossy fibers release GABA?,"Yes, we have thus provided compelling evidence that there is a mossy fiber GABAergic signal. The physiologic role of this mossy fiber GABAergic signal is uncertain, but may be of developmental importance. Other evidence suggests that this GABAergic signal is transiently upregulated after seizures. This could have an inhibitory or disinhibitory effect, and further work is needed to elucidate its actual role.",true_false
1647,Subclavian steal syndrome: can the blood pressure difference between arms predict the severity of steal?,"Yes, brachial systolic blood pressure difference is related to the severity of SSS and can be used as a screening tool for SSS. However, it performed better in severe steal than milder steal phenomena.",true_false
1648,Is endometrial polyp formation associated with increased expression of vascular endothelial growth factor and transforming growth factor-beta1?,"Yes, there was increased expression of TGF-β1 and VEGF in polyps compared to adjacent normal endometrial tissue. It suggested that these cytokines might play a role in endometrial polyp formation. In addition, there was a significant correlation between steroid receptor expression and VEGF and TGF-β1 expression.",true_false
1649,Thoracic and thoracoabdominal aneurysm repair: is reimplantation of spinal cord arteries a waste of time?,"Yes, with monitoring of MEP and SSEP, sacrifice--without reimplantation--of as many as 15 intercostal and lumbar arteries during TAA/A repair is safe, resulting in acceptably low rates of immediate and delayed paraplegia. This experience suggests that routine surgical implantation of segmental vessels is not indicated, and that, with evolving understanding of spinal cord perfusion, endovascular repair of the entire thoracic aorta should ultimately be possible without spinal cord injury.",true_false
1650,Comparative safety of infliximab and etanercept on the risk of serious infections: does the association vary by patient characteristics?,"Yes, an increased risk of serious infections associated with infliximab relative to etanercept did not appear to be modified by patients' sex, race/ethnicity, body mass index, or smoking status. There was an indication that the increased risk might be limited to patients<65 years. Additional studies are warranted to verify or refute this finding.",true_false
1651,Is vitamin D insufficiency or deficiency related to the development of osteochondritis dissecans?,"Maybe, these first data show that a vitamin D3 deficiency rather than an insufficiency may be involved in the development of OCD lesions. Probably, with a vitamin D3 substitution, the development of an advanced OCD stage could be avoided. Further analyses, including morphological analyses regarding a possible osteomalacia, and examination of the PTH and other determinants of the bone metabolism, should be undertaken to either confirm or refute these data.",true_false
1652,Is trabecular bone related to primary stability of miniscrews?,"Yes, cancellous bone plays an important role in primary stability of mini-implants in the presence or absence of cortical bone.",true_false
1653,Is aneurysm repair justified for the patients aged 80 or older after aneurysmal subarachnoid hemorrhage?,"Yes, better prognosis was obtained when ruptured aneurysm was repaired in the elderly than it was treated conservatively. From the results of this study, we should not hesitate to offer the definitive surgery for the elderly with aSAH.",true_false
1654,Is fear of anaphylactic shock discouraging surgeons from more widely adopting percutaneous and laparoscopic techniques in the treatment of liver hydatid cyst?,"Yes, the seemingly exaggerated traditional fear of anaphylaxis seems to discourage surgeons from more widely adopting minimal access techniques for the treatment of hydatid cyst.",true_false
1655,Should circumcision be performed in childhood?,"No, incomplete separation between prepuce and glans penis is normal and common among new-borns, progressing until adolescence to spontaneous separation, at which time it is complete in the majority of boys. Accordingly to the criteria we have sustained for years and present study's findings, circumcision has few indications during childhood, as well as forced prepucial dilation.",true_false
1656,Does open access endoscopy close the door to an adequately informed patient?,"Yes, patients undergoing open access procedures are less likely to be properly informed about their endoscopic procedure. Our results indicate that with open access endoscopy, a defined mechanism needs to be in place for communication of endoscopic results to the patient.",true_false
1657,Artefacts in 24-h pharyngeal and oesophageal pH monitoring: is simplification of pH data analysis feasible?,"Maybe, leaving out the period of intake of meals and beverages from the raw pH data might be the second best test after the time-consuming visual correction with a small chance of undetected gastropharyngeal reflux. For scientific purposes and when in doubt, it remains necessary to review the computer-generated data manually to discover every gastropharyngeal reflux event.",true_false
1658,Is leptin involved in phagocytic NADPH oxidase overactivity in obesity?,"Yes, these findings show that phagocytic NADPH oxidase activity is increased in obesity and is related to preclinical atherosclerosis in this condition. We also suggest that hyperleptinemia may contribute to phagocytic NADPH oxidase overactivity in obesity.",true_false
1659,Multidisciplinary breast cancer clinics. Do they work?,"Yes, although planning and operating a multidisciplinary clinic is not a new venture, to the best of the authors' knowledge, they have provided the first report demonstrating the benefits described above.",true_false
1660,Affect-regulated exercise intensity: does training at an intensity that feels 'good' improve physical health?,"Yes, affect-regulated exercise to feel 'good' can be used in a training programme to regulate exercise intensity. This approach led to a 19% increase in time to reach ventilatory threshold, which is indicative of improved fitness.",true_false
1661,Is Alveolar Macrophage Phagocytic Dysfunction in Children With Protracted Bacterial Bronchitis a Forerunner to Bronchiectasis?,"Yes, a reduced alveolar macrophage phagocytic host response to apoptotic cells or NTHi may contribute to neutrophilic inflammation and NTHi colonization in both PBB and bronchiectasis. Whether this mechanism also contributes to the progression of PBB to bronchiectasis remains unknown.",true_false
1662,Outcomes of severely injured adult trauma patients in an Australian health service: does trauma center level make a difference?,"Yes, severely injured patients treated at a level III center had a higher mortality rate than those treated at a level I center. Most problems identified occurred in the emergency department and were related to delays in care provision. This research highlights the importance of efficient prehospital, in-hospital, and regional trauma systems, performance monitoring, peer review, and adherence to protocols and guidelines.",true_false
1663,Do older patients who refuse to participate in a self-management intervention in the Netherlands differ from older patients who agree to participate?,"Yes, as in many studies, the refusal rate in this study is high, and seems to be related to physical mobility restrictions, travel distance and, partly, to availability of emotional support. These findings may be used to make the recruitment process more effective - for example, by offering transport to the location of the intervention.",true_false
1664,"Are normally sighted, visually impaired, and blind pedestrians accurate and reliable at making street crossing decisions?","Maybe, our data suggested that visually impaired pedestrians can make accurate and reliable street crossing decisions like those of normally sighted pedestrians. When using auditory information only, all subjects significantly overestimated the vehicular gap time. Our finding that blind pedestrians performed significantly worse than either the normally sighted or visually impaired subjects under the hearing only condition suggested that they may benefit from training to improve their detection ability and/or interpretation of vehicular gap times.",true_false
1665,Should direct mesocolon invasion be included in T4 for the staging of gastric cancer?,"Maybe, mesocolon invasion should be included in T4 for the staging of gastric cancer.",true_false
1666,Health care for immigrants in Europe: is there still consensus among country experts about principles of good practice?,"Maybe, experts across Europe asserted the right to culturally sensitive health care for all immigrants. There is a broad consensus among experts about the major principles of good practice that need to be implemented across Europe. However, there also is some disagreement both within and between countries on specific issues that require further research and debate.",true_false
1667,Type II supracondylar humerus fractures: can some be treated nonoperatively?,"Yes, this study suggests that some of the less severe pediatric type II SCHFs can be successfully treated without surgery if close follow-up is achieved. Fractures with initial rotational deformity, coronal malalignment, and significant extension of the distal fragment are likely to fail a nonoperative approach. An algorithm using the initial radiographic characteristics can aid in distinguishing groups.",true_false
1668,Does the familial transmission of drinking patterns persist into young adulthood?,"Maybe, the association between familial drinking and offspring drinking in young adulthood exhibits clear non-linear trends. Changes in the lower part of the familial drinking distribution are strongly related to drinking in young adults, but the actual levels of drinking in drinking families appear less important in shaping the drinking patterns of the offspring in young adulthood.",true_false
1669,Does skin care frequency affect the severity of incontinence-associated dermatitis in critically ill patients?,"Yes, the researchers studied a defined skin care protocol using a cleanser with aloe vera and a cleansing lotion, followed by application of either a moisture barrier with silicone or skin protectant with zinc oxide and menthol, undertaken at two different frequencies. Data revealed the incidence of moderate IAD was decreased in the experimental group (receiving the skin protocol every 6 hours and p.r.n.).",true_false
1670,Estimation of basal metabolic rate in Chinese: are the current prediction equations applicable?,"Yes, to date, the newly developed Singapore equation is the most accurate BMR prediction equation in Chinese and is applicable for use in a large BMI range including those overweight and obese.",true_false
1671,Is duration of psychological treatment for depression related to return into treatment?,"Yes, the results suggest that a longer duration of treatment may prevent return into mental health care in some groups. However, because of the design of the study, no causal inference can be drawn. Further research, preferably in a RCT, is needed to determine whether the trend towards lower intensity treatments is associated with repeated mental health care use.",true_false
1672,Can transcranial direct current stimulation be useful in differentiating unresponsive wakefulness syndrome from minimally conscious state patients?,"Yes, -tDCS could be useful in identifying residual connectivity markers in clinically-defined UWS, who may lack of purposeful behavior as a result of a motor-output failure.",true_false
1673,Upstream solutions: does the supplemental security income program reduce disability in the elderly?,"Yes, income support policy may be a significant new lever for improving population health, especially that of lower-income persons. Even though the findings are robust, further analyses are needed to confirm their reliability. Future research should examine a variety of different income support policies, as well as whether a broader range of social and economic policies affect health.",true_false
1674,Are tuberculosis patients adherent to prescribed treatments in China?,"Maybe, despite recent efforts, a large proportion of newly confirmed TB patients could not adhere to standard TB treatment, and patients' lost to follow-up was still a serious problem. Poor treatment supervision and heavy financial burden might be the main causes for non-adherence. More needs to be done to enhance treatment supervision policies and financial supports to both health providers and TB patients.",true_false
1675,Can distal ureteral diameter predict reflux resolution after endoscopic injection?,"Yes, uDR provides an objective measurement of VUR and appears as a predictive tool of success after endoscopic injection.",true_false
1676,Does a well developed collateral circulation predispose to restenosis after percutaneous coronary intervention?,"No, a well developed collateral circulation does not predict an increased risk of restenosis after PCI.",true_false
1677,Does delivery mode affect women's postpartum quality of life in rural China?,"No, delivery mode did not affect postpartum quality of life in rural China. Socio-cultural determinants may contribute more in influencing postnatal quality of life.",true_false
1678,Spinal subdural hematoma: a sequela of a ruptured intracranial aneurysm?,"Yes, although the exact mechanism of SSDH in this case is unclear, we speculate that this SSDH was a hematoma that migrated from the intracranial subdural space. Low CSF pressure because of continuous drainage and intrathecal thrombolytic therapy may have played an important role in the migration of the hematoma through the spinal canal. It is important to recognize the SSDH as a possible complication of the SAH accompanied with intracranial subdural hematoma.",true_false
1679,Do supervised colorectal trainees differ from consultants in terms of quality of TME surgery?,"No, we conclude that the quality of rectal cancer excision, as defined by mesorectal grades, achieved by supervised colorectal trainees is comparable with that achieved by consultants.",true_false
1680,Does normothermic normokalemic simultaneous antegrade/retrograde perfusion improve myocardial oxygenation and energy metabolism for hypertrophied hearts?,"No, normothermic normokalemic simultaneous antegrade/retrograde perfusion did not improve, but slightly impaired myocardial oxygenation and energy metabolism of beating hypertrophied hearts relative to NNAP. Therefore, NNSP for protection of beating hypertrophied hearts during valve surgery should be used with extra caution.",true_false
1681,Schizophrenia patients with high intelligence: A clinically distinct sub-type of schizophrenia?,"Yes, these findings provide evidence for the existence of a high-IQ variant of schizophrenia that is associated with markedly fewer negative symptoms than typical schizophrenia, and lends support to the idea of a psychosis spectrum or continuum over boundaried diagnostic categories.",true_false
1682,Two-year follow-up survey of patients with allergic contact dermatitis from an occupational cohort: is the prognosis dependent on the omnipresence of the allergen?,"Yes, at follow-up, patients with contact urticaria had significantly poorer prognosis than those with contact allergy, and there was a trend towards a poorer prognosis for those with contact allergy to rubber chemicals than those with allergy to epoxy. A significant positive association between job change and improvement was found.",true_false
1683,Does strategy training reduce age-related deficits in working memory?,"No, strategy training can boost WM performance, and its benefits appear to arise from strategy-specific effects and not from domain-general gains in cognitive ability.",true_false
1684,Can T-cell deficiency affect spatial learning ability following toluene exposure?,"Yes, these results indicate that T-cell deficiency may affect spatial learning performance following toluene exposure.",true_false
1685,Can homemade alcohol (Raksi) be useful for preserving dead bodies?,"Yes, it is concluded from the study that this knowledge if applied to dead human subjects, may preserve dead bodies temporarily allowing delayed funeral.",true_false
1686,Clinician assessment for acute chest syndrome in febrile patients with sickle cell disease: is it accurate enough?,"No, aCS is common in patients with SCD who present with fever and was grossly underestimated by evaluating physicians. History and physical examination appear to be of little value in defining which febrile patients require CXR. In view of the mortality and morbidity associated with ACS, empiric CXR should be considered when evaluating a febrile patient with SCD.",true_false
1687,Do ventricular arrhythmias in athletes subside over time?,"Yes, athletes engaged in competitive sports are more likely to develop ventricular arrhythmias during exercise. These arrhythmias subside over time when athletes are engaged in non-competitive sports.",true_false
1688,Does the type of tibial component affect mechanical alignment in unicompartmental knee replacement?,"Yes, patients who received a metal-backed Onlay tibial component obtained better postoperative mechanical alignment compared to those who received all-polyethylene Inlay prostheses. The thicker overall construct of Onlay prostheses appears to be an important determinant of postoperative alignment. Considering their higher survivorship rates and improved postoperative mechanical alignment, Onlay prostheses should be the first option when performing medial UKR.",true_false
1689,Are variations in the use of carotid endarterectomy explained by population Need?,"No, •se of CEA varies widely, depending on area of residence. Variation is not a consequence of differences in need, but reflects clinical practice and supply of services. There is evidence to suggest unmet need for CEA.",true_false
1690,Should general practitioners call patients by their first names?,"Yes, general practitioners should consider using patients' first names more often, particularly with younger patients.",true_false
1691,Is pain a clinically relevant problem in general adult psychiatry?,"Yes, we found evidence that pain can be a significant clinical problem in psychiatric patients which seems to be underestimated in psychiatry. The investigated patients in general adult psychiatry are characterized by specific risk factors different from clinical subpopulations of other disciplines.",true_false
1692,Does pediatric housestaff experience influence tests ordered for infants in the neonatal intensive care unit?,"Yes, interns order significantly more arterial blood gases per infant than junior and senior residents on-call in the neonatal ICU. Additional study is required to see if the experience of housestaff is associated with a broader array of neonatal outcomes, such as morbidity and mortality.",true_false
1693,Do adjuvant aromatase inhibitors increase the cardiovascular risk in postmenopausal women with early breast cancer?,"Yes, according to the results from this meta-analysis, the risk of grade 3 and 4 CVAEs in patients who were receiving AIs was higher compared with the risk in patients who were receiving tamoxifen, and the difference reached statistical significance. However, the AD was relatively low, and from 160 to 180 patients had to be treated to produce 1 event.",true_false
1694,Does growth hormone replacement therapy reduce mortality in adults with growth hormone deficiency?,"No, gHD men receiving GH treatment have a mortality rate not different from the background population. In women, after exclusion of high-risk patients, mortality was not different from the background population except for CVD. Mortality due to malignancies was not elevated in adults receiving GH treatment. Next to gender, the heterogeneous etiology is of influence on mortality in GHD adults with GH treatment.",true_false
1695,Reporting and interpreting red blood cell morphology: is there discordance between clinical pathologists and clinicians?,"Yes, important differences about the clinical relevance of certain RBC-M terms exist between clinicians and CPs. Inclusion of interpretive comments on CBC reports is the clearest way to ensure that RBC-M changes are interpreted as intended by the CP. Reporting practices should be examined critically to improve communication, transparency, and ultimately medical decisions.",true_false
1696,Is coeliac disease screening in risk groups justified?,"Yes, long-term dietary compliance in screen-detected patients was good. Quality of life and bone mineral density were comparable with those in non-coeliac subjects and the general population. Active screening in coeliac disease risk groups seems to be reasonable rather than harmful.",true_false
1697,Are pelvic anatomical structures in danger during arthroscopic acetabular labral repair?,"Yes, it is anatomically possible that some pelvic structures sustain iatrogenic injury during acetabular drilling for anchor placement. Being aware of mean pelvic vault is important in which drilling after excessive pincer rim trimming could easily decrease the depth of acetabular bone without a standard. Careful drilling by using stopped drill bit is crucial to prevent iatrogenic injury.",true_false
1698,Does radiotherapy around the time of pregnancy for Hodgkin's disease modify the risk of breast cancer?,"Yes, the results of this study indicate that the risk of breast cancer after RT is greater with irradiation around the time of pregnancy. This suggests that pregnancy is a time of increased sensitivity of breast tissue to the carcinogenic effects of radiation. Because of the small sample size and limited follow-up, additional studies are recommended to confirm these findings.",true_false
1699,Is the urinary biomarkers assessment a non-invasive approach to tubular lesions of the solitary kidney?,"Yes, urinary biomarkers allow a non-invasive, sensitive, early assessment of the tubular lesions of the SK. Urinary biomarkers of PT injury parallel renal function decline, thus complementing the estimation of GFR. Monitoring of PT dysfunction is mandatory in patients with SK.",true_false
1700,Predicting admission at triage: are nurses better than a simple objective score?,"Yes, gAPS, a simple clinical score, is a better predictor of admission than triage nurses, unless the nurse is sure about the outcome, in which case their clinical judgement should be respected.",true_false
1701,Does base deficit predict mortality in patients with severe traumatic brain injury?,"No, although BD is correlated with GCS at presentation and RTS, it is not a reliable prognostic marker for outcome and mortality in patients with isolated TBI.",true_false
1702,Does multi-modal cervical physical therapy improve tinnitus in patients with cervicogenic somatic tinnitus?,"Yes, cervical physical therapy can have a positive effect on subjective tinnitus complaints in patients with a combination of tinnitus and neck complaints. Larger studies, using more responsive outcome measures, are however necessary to prove this effect.",true_false
1703,Is Acupuncture Efficacious for Treating Phonotraumatic Vocal Pathologies?,"Yes, the findings showed that acupuncture of voice-related acupoints could bring about improvement in vocal function and healing of vocal fold lesions.",true_false
1704,Are behavioural risk factors to be blamed for the conversion from optimal blood pressure to hypertensive status in Black South Africans?,"Yes, during the 5 years, 24% of Africans with optimal BP developed hypertension. The surge in hypertension in Africa is largely explained by modifiable risk factors. Public health strategies should focus aggressively on lifestyle to prevent a catastrophic burden on the national health system.",true_false
1705,Steroids in aminoglycoside-containing ear drops: do they reduce cochlear toxicity?,"Yes, our data suggest that hearing loss caused by GM otic drops may be reduced by the inclusion of BM and benzalkonium chloride. Our finding that BM alone was associated with hearing loss suggests that the benzalkonium chloride may be the protective agent in combination otic drops.",true_false
1706,Do overweight children necessarily make overweight adults?,"No, an overweight birth cohort in childhood does not necessarily continue to be overweight in young adulthood. Not only secular trends in body mass index at fixed ages but also growth curves for wide age ranges by birth cohorts should be considered to study obesity and thinness. Growth curves by birth cohorts were produced by a repeated cross sectional annual survey over nearly six decades.",true_false
1707,Juvenile osteochondritis dissecans: is it a growth disturbance of the secondary physis of the epiphysis?,"Yes, mRI of children with OCD consistently showed secondary physis disruption, overlying chondroepiphysial widening, and subchondral bone edema. We suggest that disruption of normal endochondral ossification may be associated with juvenile OCD.",true_false
1708,Residual fundus or neofundus after laparoscopic sleeve gastrectomy: is fundectomy safe and effective as revision surgery?,"Maybe, lF and cruroplasty is feasible and has good results in terms of GERD symptoms control and additional weight loss. The high rate of postoperative complications observed in this series remains a matter of concern. A re-sleeve procedure might be considered as an alternative to RYGB/DS conversion restricted to selected patients.",true_false
1709,Does health information exchange reduce redundant imaging?,"Yes, hIE was associated with reduced repeat imaging in EDs. This study is among the first to find empirical support for this anticipated benefit of HIE.",true_false
1710,Are high flow nasal cannulae noisier than bubble CPAP for preterm infants?,"No, at the gas flows studied, HFNC are not noisier than BCPAP for preterm infants.",true_false
1711,HIF1A as a major vascular endothelial growth factor regulator: do its polymorphisms have an association with age-related macular degeneration?,"Maybe, no associations appeared between HIF1A SNPs and AMD, which were studied here for the first time; however, polymorphism rs1061170 of the CFH gene is associated with AMD in our population.",true_false
1712,Can surgeon familiarization with current evidence lead to a change in practice?,"No, this study has shown that mailing out a summary of current evidence to surgeons concerning a certain issue is not sufficient to lead to a change in practice.",true_false
1713,Does coronary angiography before emergency aortic surgery affect in-hospital mortality?,"No, these data indicate that determination of coronary anatomy may not impact on survival in patients undergoing emergency surgery of the aorta and support the concept that once diagnosed, patients should proceed as quickly as possible to surgery.",true_false
1714,Pitfalls in urinary stone identification using CT attenuation values: are we getting the same information on different scanner models?,"No, according to our study, there is a great variability when different brands and models of scanners are compared directly. Furthermore, the CT scan analysis and HU evaluation appears to gather insufficient information in order to characterize and identify the composition of renal stones.",true_false
1715,Maximum tachycardia is seen with,Nifedipine,open_response
1716,A patient with history of chest trauma presents to the emergency depament with a BP of 90/70 mm Hg and a Pulse rate of 120/min. The patient is observed to be sho of breath using his accessary muscle of respiration. The JVP is not elevated. The most likely diagnosis is:,Massive Hemothorax,open_response
1717,ATP is generated in ETC by,"FOF1 ATPase. ATP SYNTHASE (COMPLEX V) It is a protein assembly in the inner mitochondrial membrane. It is sometimes referred to as the 5th Complex (Figs 19.14 and 19.15). Proton pumping ATP synthase (otherwise called F1-Fo ATPase) is a multisubunit transmembrane protein. It has two functional units, named as F1 and Fo. It looks like a lollipop since the membrane-embedded Fo component and F1 are connected by a protein stalk. Fo Unit: The ""o"" is pronounced as ""oh""; and not as ""zero"". The ""o"" stands for oligomycin, as Fo is inhibited by oligomycin. Fo unit spans inner mitochondrial membrane. It serves as a proton channel, through which protons enter into mitochondria (Fig.19.14). Fo unit has 4 polypeptide chains and is connected to F1. Fo is water-insoluble whereas F1 is a water-soluble peripheral membrane protein. F1 Unit: It projects into the matrix. It catalyses the ATP synthesis (Fig. 19.14). F1 unit has 9 polypeptide chains, (3 alpha, 3 beta, 1 gamma, 1 sigma, 1 epsilon). The alpha chains have binding sites for ATP and ADP and beta chains have catalytic sites. ATP synthesis requires Mg++ ions. Mechanism of ATP synthesis: Translocation of protons carried out by the Fo catalyses the formation of the phospho-anhydride bond of ATP by F1. Coupling of the dissipation of proton gradient with ATP synthesis (oxidative phosphorylation) is through the interaction of F1 and Fo.Ref: DM Vasudevan Textbook of Medical Biochemistry, 6th edition, page no: 232",open_response
1718,Tiotropium is contra-indicated in:,Urinary retention.. Antimuscarinic drugs are contraindicated in glaucoma and BHP(urinary retention),open_response
1719,HBAIC level in blood explains:,Long terms status of blood sugar,open_response
1720,G-coupled protein receptor is:,"Metabotropic receptor. Metabotropic receptors- most common type of receptoors Involved in various metabolisms These receptors do not have ion channels as pa of their structure; instead, they affect channels by the activation of intermediate molecules called G-protein.For this reason, metabotropic receptors are also called G-protein-coupled receptors. They have a determinant - alpha subunit Adrenergic receptors are GPCRs Ref"" KD Tripathi 8th ed",open_response
1721,Tetracycline with highest anti leprotic propey,Minocycline. Minocyline is a tetracycline group given in cases where clozamine is not tolerated minocycline is given in such cases 100mg per day in such cases. Ref: KDT 6/E P753,open_response
1722,Symptoms of VIPOMA,"Secretory diarrhoea. A vipoma is a non-beta pancreatic islet cell tumor secreting vasoactive intestinal peptide (VIP), resulting in a syndrome of watery diarrhea, hypokalemia, and achlorhydria (WDHA syndrome).The major clinical features are prolonged watery diarrhea (fasting stool volume > 750 to 1000 mL/day) Ref Davidson edition23rd pg678b",open_response
1723,Specific side effect of thalidomide is,Phacomelia,open_response
1724,Adult loading dose of aminophylline Is:,5mg/kg bd wt. Loading dose- It given as iv 250mg/10ml- or 3-5mg / kg aminophylline IV (max 500mg) maintanence dose- 500 micrograms / kg / hour ( Elderly: 300 micrograms / kg / hour) Add 500mg to 500mL or 250mg to 250mL of a compatible infusion fluid (1mg/mL). Administer using a rate controlled infusion pump. ESSENTIAL OF MEDICAL PHARMACOLOGY SEVENTH EDITION KD TRIPATHI PG NO.227,open_response
1725,Cholesterol is a predominant lipid in,LDL and HDL. LDL and HDL lipoproteins are the major carrier of cholesterol . Reference: Harpers illustrated biochemistry 31st edition page 248,open_response
1726,Drug useful in breast cancer is,"Tamoxifen. Medications Estrogen modulator, Chemotherapy, Hormone based chemotherapy, and Bone health",open_response
1727,What is the precursor of proline in Krebs cycle?,a-ketoglutarate,open_response
1728,What is the most likely cause of these skin changes?,Chronic venous stasis,open_response
1729,Genetic deficiencies of NADPH oxidase cause,Chronic granulomatous diseases,open_response
1730,Tolbutamide acts by increasing:,Insulin secretion,open_response
1731,Hypertension is not seen with :,"L–dopa. Levo-dopa may form dopamine in the periphery. It can act on receptors in the blood vessels but the increase in BP is not seen. Rather, postural hypotension is quite common with L-dopa therapy. It may be due to its central action resulting in the decrease in the central sympathetic outflow.
Cyclosporine can produce nephrotoxicity, ototoxicity, hyperkalemia, hyperglycemia, hypertension and hyperlipidemia.
Erythropoietin produces symptoms due to a sudden rise in hematocrit. It may cause hypertension.
NSAIDs blunt the antihypertensive and diuretic effects of thiazides and loop diuretics and may result in salt and water retention.",open_response
1732,Immediate source of energy is ,ATP,open_response
1733,True about esmolol is: a) It is a cardioselective β–blocker b) It increases airway resistance c) It causes tachycardia d) Its t 1/2 is 4 hrs e) It has negative inotropic activity,"ae. Esmolol is an ultrashort acting β-blocker (t1/2 < 10 min.)
It is inactivated by esterases in blood.
β-blocker decreases heart rate and force of contraction (negative inotropic action).
Beta blockers can precipitate or aggravate CHF.
Selective beta 1 blocker and are less likely to cause bronchoconstriction, thus do not increase airway resistance.",open_response
1734,If FADH2 provides reducing equivalents to electron transport chain then ATP formed will be?,"1.5. ANSWER: (A) 1.5REF: Harper's 28 ed page 306See Biochemistry 2013 Session 2 for details of TCA/kerb cycleIf NAD H, provides reducing equivalents , then 2.5 ATP are producedIf FADH., provides reducing equivalents then, 1.5 ATP are produced",open_response
1735,Which antidepressant is relatively contraindicated in young men secondary to its side effect of priapism?,"Trazodone. 5-HT2 AntagonistsTwo antidepressants are thought to act primarily as antagonists at the 5-HT2 receptors: trazodone and nefazodoneThe most common adverse effects associated with the 5-HT2 antagonists are sedation and gastrointestinal disturbances. Sedative effects, paicularly with trazodone, can be quite pronounced. Thus, the treatment of insomnia is currently the primary application of trazodone. Sexual effects are uncommon with nefazodone or trazodone treatment as a result of the relatively selective serotonergic effects of these drugs on the 5-HT2 receptor rather than on SE. However, trazodone has rarely been associated with inducing priapism.Priapism (an abnormally prolonged erection) is estimated to happen in 1 in every 10,000 patients treated with trazodone.Ref: Harper&;s Biochemistry; 12th edition; Page no: 526",open_response
1736,What is the significance of mutation of CCR5 protein?,"High resistance to HIV infection. The answer to this question is definitely 'A'.Let me explain why. HIV infects T cells that carry CD4 antigen on their surface i.e CD4 T cells.In addition HIV can also affect macrophages that bear CD4 on their surface. The first step in the HIV infection is the binding of envelope glycoprotein of HIV to the CD4 receptor on the T cells/macrophages.How ever this interaction alone is not sufficient for entry and infection of the virus. It needs a second receptor i.e a co-receptor.HIV has two coreceptors- CCR5 CXCR4. Therefore HIV must bind to CD4 receptor and one of the above coreceptor to enter into the cell. Any damage to these coreceptors will prevent HIV from entering the cell, thus leading to resistance to HIV infection. A well known example is a mutation of CCR5 which is called delta 32 mutation. Those persons with this mutation is resistant to HIV infection because HIV virus cannot bind to this mutated CCR5 and therefore cannot enter the cell.",open_response
1737,What is the significance of mutation of CCR5 protein?,"High resistance to HIV infection. The answer to this question is definitely 'A'.Let me explain why. HIV infects T cells that carry CD4 antigen on their surface i.e CD4 T cells.In addition HIV can also affect macrophages that bear CD4 on their surface. The first step in the HIV infection is the binding of envelope glycoprotein of HIV to the CD4 receptor on the T cells/macrophages.How ever this interaction alone is not sufficient for entry and infection of the virus. It needs a second receptor i.e a co-receptor.HIV has two coreceptors- CCR5 CXCR4. Therefore HIV must bind to CD4 receptor and one of the above coreceptor to enter into the cell. Any damage to these coreceptors will prevent HIV from entering the cell, thus leading to resistance to HIV infection. A well known example is a mutation of CCR5 which is called delta 32 mutation. Those persons with this mutation is resistant to HIV infection because HIV virus cannot bind to this mutated CCR5 and therefore cannot enter the cell.",open_response
1738,"A 27-year-old woman occasionally uses calcium carbonate (Turns) for ""heartburn"" symptoms after a large meal.For the above patient with an acid-peptic disorder, select the mechanism of action of the prescribed medication.","neutralizes gastric acid. Although doctors seldom prescribe antacids because of the availability of superior medications, patients still use them extensively. As well as neutralizing acid, calcium carbonate enhances secretion in the stomach. The release of CO2 from bicarbonate can result in belching, nausea, and abdominal distension. Belching can exacerbate gastroesophageal reflex.",open_response
1739,"A 32-year-old male, Kann, who recently visited a sea coast presented with ulcer over the left leg. The probable cause is ",Vibrio vulnificus,open_response
1740,Which vitamin is given in Type 2B Familial Hyperlipidemia:,Nicotinic acid. Nicotinic acid in high doses : Antihyperlipidemic Inhibits hormone sensitive Lipase So triglycerides from adipose tissue are not broken down and free fatty acids do not reach blood and liver. This leads to | VLDL and LDL. HDL levels | by decreasing its catabolic rate.. Treatment Increased TG Increased cholesterol Fibrates Statins Omega -3 FA Bile acid sequestrants High dose Nicotinic acid LDL apharesis(selective removal of LDL from blood),open_response
1741,Carey coombs murmur is found  in:,Acute rheumatic fever. Carey coombs murmur occurs in patients with mitral valvulitis due to acute rheumatic fever.,open_response
1742,Long acting insulin preparations are frequently administered by:,Subcutaneous route,open_response
1743,Conventional site for taking biopsy In secondary amyloidosis is?,"Abdominal fat aspirate. The amyloidoses are a group of acquired and hereditary disorders characterised by extracellular deposition of insoluble proteins . These complex deposits consist of fibrils of the specific protein involved, linked to glycosaminoglycans, proteoglycans and serum amyloid P (SAP). Protein accumulation may be localised or systemic, and the clinical manifestations depend upon the organ(s) affected. The diagnosis of amyloidosis should be considered in all cases of unexplained nephrotic syndrome ,cardiomyopathy and peripheral neuropathy. Diagnosis The diagnosis is established by biopsy, which may be of an affected organ, rectum or subcutaneous fat. The pathognomonic histological feature is apple-green birefringence of amyloid deposits when stained with Congo red dye and viewed under polarised light. Immunohistochemical staining can identify the type of amyloid fibril present. Quantitative scintigraphy with radio-labelled SAP is a valuable tool in determining the overall load and distribution of amyloid deposits DAVIDSON&;S 22nd EDITION;PAGE NO 86",open_response
1744,BOAA toxin responsible for Neurolathyrism  contains which aminoacid,Alanine. BOAA - ßeta oxalyl amino alanine.,open_response
1745,False positive D-xylose test is seen in-a) Ascitesb) Blindloop syndromec) Aspirind) Hepatic failure,abc,open_response
1746,The most common posterior mediastinal mass is,"Neurogenic tumor. The posterior mediastinum contains the following structures: sympathetic ganglia, nerve roots, lymph nodes, parasympathetic chain, thoracic duct, descending thoracic aoa, small vessels and the veebrae. Most masses in the posterior mediastinum are neurogenicnature Ref Davidson 23rd edition pg 580",open_response
1747,A 35 year old man presents with Acute Pancreatitis. The ideal fluid of choice in the initial management is,"Isotonic crystalloid. (A) Isotonic crystalloid[?]INITIAL MANAGEMENT:oCrystalloids: Ringer's lactate or Normal saline.oWhile crystalloids appear to be the Ideal Choice based on expert opinion & the guidelines/recommendations from America, Italy & Japan.oThese recommendations are not based on high - level evidence in patients with acute pancreatitis.ADVANTAGES & DISADVANTAGES OF DIFFERENT FLUID TYPES IN RESUSCITATIONFluid TypeAdvantagesDisadvantagesIsotonic crystalloids (lactated Ringer's solution, 0.9% sodium chloride, Normosol-R, Plasmalyte A)*. Los cost*. Necessary in dehydration*. Widely available*. Large volumes needed*. Longer time to resuscitate*. Require more technical staff (E.g., Placement of multiple, large-guage IV catheters)*. Risk of hypothermia*. Risk of interstitial edema*. Risk of hemodilution*. Risk of re-bleedingHypertonic saline*. Low cost*. Small volumes needed for rapid resuscitation*. Minimizes risks of interstitial edema*. Beneficial neurological effects; decreases intracranial pressure*. Immunomodulatory effects*. Beneficial cardiac effects*. Short acting when used alone*. Transient hypernatremia*. Hypotension, bronchoconstricction, or arrhythmias with rapid administration*. Risk of volume overload*. Possible phlebitis*. HyperosmolarSynthetic colloids (6% hetastarch, 10% pentastarch, 6% dextran 70)*. Smaller volumes needed for rapid resuscitation compared with crystalloids*. Minimizes risks of interstitial edema*. Longer duration of effect*. Increases COP*. Less hemodilution*. Higher cost*. Risk of volume overload*. Exacerbation of coagulopathies*. Risk of allergic reactions*. Edema with vasculitis*. Interference with cross-matchingHemoglobin-based oxygencarrier (Oxyglobin)*. Increases COP*. Increases oxygen delivery*. Eliminates need to cross-match*. 2 year shelf life*. Higher cost*. Risk of volume overload*. Possible risk of anaphylaxis with multiple uses*. Inability to measure certain blood values after useoAggressive hydration, defined as 250-500 per hour of isotonic crystalloid solution should be provided to all patients, unless cardiovascular, renal or other related co-morbid factors exist.oEarly aggressive intravenous hydration is most beneficial during the first 12-24 hr, and may have little benefit beyond this time period.oIn a patient with severe volume depletion, manifest as hypotension & tachycardia, more rapid repletion (bolus) may be needed.",open_response
1748,Pseudouridine found in?,tRNA,open_response
1749,"A female patient after injury comes to casualty. Her ABG shows low pH. PCO2 high, bicarbonate normal.The diagnosis is ","Respiratory acidosis. First step

Determine whether academia or alkalemia is present
pH is low, indicating acidosis

Second step

Inspect HCO3-/CO2 to determine the cause of alkalemia or academia.
In this case, the pCO2 is high and the bicarbonate is normal, so the acidosis can be easily attributed to increased CO2
Thus, this is a case of respiratory acidosis",open_response
1750,NSAID proposed to be acting via inhibition of COX–3 is :,Paracetamol,open_response
1751,Drug of choice for neurogenic diabetes insipidus is?,Desmopressin,open_response
1752,"While going for oxidation in the mitochondria, free fatty acid are transpoed by:","Albumin. Free fatty acids (FFA)-also called unesterified (UFA) or nonesterified (NEFA) fatty acids--are fatty acids that are in the unesterified state. In plasma, longer chain FFA are combined with albumin, and in the cell they are attached to a fatty acid binding protein. Shoer chain fatty acids are more water-soluble and exist as the unionized acid or as a fatty acid anion. Ref: Botham K.M., Mayes P.A. (2011). Chapter 22. Oxidation of Fatty Acids: Ketogenesis. In D.A. Bender, K.M. Botham, P.A. Weil, P.J. Kennelly, R.K. Murray, V.W. Rodwell (Eds), Harper's Illustrated Biochemistry, 29e.",open_response
1753,Prolactin secretion will be inhibited by ?,Dopamine,open_response
1754,Mechanism of action of sildenafil is,Inhibits PDE 5,open_response
1755,The type of aeritis which may lead to myocardial infarction in children is,Kawasaki disease,open_response
1756,Nodular regenerating hyperplasia is associated with ,"Drug. Nodular regenerative hyperplasia of the liver This is the most common cause of non-cirrhotic poal hypeension in developed countries; it is characterised by small hepatocyte nodules throughout the liver without fibrosis, which can result in sinusoidal compression. It is believed to be due to damage to small hepatic aerioles and poal venules. It occurs in older people and is associated with many conditions, including connective tissue disease, haematological diseases and immunosuppressive drugs, such as azathioprine. The condition is usually asymptomatic but occasionally presents with poal hypeension or with an abdominal mass. The diagnosis is made by liver biopsy, which, in contrast to cirrhosis, shows nodule formation in the absence of fibrous septa. Liver function is good and the prognosis is very ourable. Management is based on treatment of the poal hypeension. Ref Davidson edition23rd pg899",open_response
1757,The anticodon region is an impoant pa of the,t-RNa. C i.e. t - RNA,open_response
1758,Drug of choice for sore throat caused by Group A beta hemolytic streptococcus is :,Penicillin,open_response
1759,"In liver, ethanol is conveed to ?",Acetaldehyde,open_response
1760,"Anakinra, used in the treatment of rheumatoid arthritis is","IL-1. (A) IL-1 # Recombinant IL-1 receptor antagonist (IL-1Ra) (anakinra): Inhibit IL-1 and is FDA approved for rheumatoid arthritis. Recombinant TNF-receptor-Ig fusion protein (etanercept): Inhibit TNF-alfa and is FDA approved for rheumatoid arthritis, juvenile rheumatoid arthritis, psoriasis Anti-TNF-alfa monoclonal antibody: Humanized mouse chimeric MAb, infliximab Fully humanized MAb, adalimumab inhibit TNF- alfa FDA approved for rheumatoid arthritis, Crohn's colitis (infliximab); FDA approved for rheumatoid arthritis (adalimumab). No TNF BETA inhibitors used. No IL-7 inhibitors used Anakinra is also useful in: Neonatal onset inflammatory disease, Muckle-Wells syndrome, and familial cold urticaria, Systemic juvenile onset inflammatory arthritis and adult onset Still's disease. Remember: Anakinra should not be combined with an anti-TNF drug (causes high rate of serious infections).",open_response
1761,Enzyme involved in Variegate porphyria,"Protoporphyrinogen oxidase. Enzyme InvolvedType Major Signs and SymptomsResults of Laboratory TestsProtoporphyrinogen oxidaseVariegate porphyria (hepatic)Photosensitivity, abdominal pain,neuropsychiatric symptomsUrinary ALA, PBG, and coproporphyrinIII and fecal protoporphyrinIX increasedRef: Harper&;s Biochemistry; 30th edition; Chapter 31 Porphyrins & Bile Pigments",open_response
1762,Hyperuricemia is seen with,"Chlorthiazide. Chlorthiazide is a thiazide diuretic which can lead to hyper uricema, as Thiazide diuretics competitively inhibit excretion of uric acid.",open_response
1763,Select the best initial treatment for a patient with Behcet syndrome and ocular involvement,"Systemic glucocoicoids and azathioprine. Diagnostic Criteria of Behcet's Syndrome Recurrent oral ulceration Plus 2 of the following: Recurrent genital ulceration Ocular lesions Skin lesions Positive Pathergy test Rx: Condition Treatment Lesion in uveal/ oral cavity Topical Steroids CNS/ocular Systemic steroids Serious cases Thalidomide Recent study Apremilast(Phosphodiesterase-4 inhibitor) Mucocutaneous manifestations ,Ahritis Colchicine",open_response
1764,Shelf life of drug is,Same as expiration dating period,open_response
1765,The hydrolysis of Glucose-6-phosphate is catalyzed by a specific phosphatase which is found only in:,"Liver, intestines and kidneys",open_response
1766,Fosphenytoin route of administration ,Intravenous,open_response
1767,All of the given drugs may be useful in acute exacerbation of bronchial asthma EXCEPT,Ipratropium,open_response
1768,In HIV number of helper T-4 cells (CD4) will be less than,200,open_response
1769,A 15 year old child has developed dystonia and poor school grades. Slit examination is shown below. Which is the initial investigation recommended for the patient ?,24 hour urinary copper. KF Ring can be seen in the image which is seen in Wilson disease Screening test:- 24 hours urinary copper Conformational:- Biopsy. Rx: Trientine- copper chelator Penicillamine- also chelator but less used due to nephrotic side effect. Zinc- is competitive inhibitor of copper in absorption of gut. Zinc acetateisDOCfor Wilson disease.,open_response
1770,Sphingolipids are chiefly accumulated in,"CNS. CNS

Sphingolipids are mainly found in cell membranes, particularly nerve cells and brain tissues.",open_response
1771,Digoxin is contraindicated in,"Hypertrophic cardiomyopathy. A. i.e. (Hypertrophic cardiomyopathy) (1485 - H17th)Hypertrophic CMP - Digitalis, diuretics, nitrates, dihydropyridine calcium blockers, vasodilators and b- adrenergic agonists are best avoided, particularly in patients with know LV out flow tract pressure gradients - (1485 - H17th)Dose reduction in Digitalis in following conditions* Hypokalemia** Advanced age** Hypomagnesemia* Hypoxia** **Renal failure* Hypothyroidism* Hypercalcemia* Myocarditis* Electrical - cardioversion* Lidocaine is the drug of choice in digoxin induced arrhythmias* **Diuretics & Hemodialysis are NOT used for treatment of digitalis toxicity* Major electrophysiological effect of digitalis1. Hyperpolarization2. Shortening of atrial action potential3. Increase in AV node refractoriness",open_response
1772,Most common pulmonary manifestation in AIDS:,"Pneumonia. Pulmonary disease is one of the most frequent complications of HIV infection. The M/C manifestation of pulmonary disease is Pneumonia. Most common AIDS- defining illnesses are :- Recurrent bacterial pneumonia, Tuberculosis, and Pneumonia due to the unicellular fungus P.jiroveci.",open_response
1773,Gastric motility decreases in A/E:,Hypehyroidism,open_response
1774,Most impoant prognostic factor for colorectal carcinoma is :,Stage of lesion,open_response
1775,"A 55-year-old male presents with renal failure, bone pain for 7 years and osteolytic lesions on X-ray. Serum electrophoresis shows M spike and 35% plasma cells with aberrant protein expression. What is the diagnosis? (E. REPEAT 2013)","Multiple myeloma. Ref: Harrison 's Principles of Internal Medicine, 18th edition. Pages 937-942: CMDT 2013, Pages 527-529Explanation:MULTIPLE MYELOMAMalignant proliferation of plasma cells derived from a single clone.Clinical Featureso Lytic hone lesionso Anemia with high ESRo Rnulex formation of red cellso Renal failureo Infectionso Hypercalcemia.Classical Triad of MMo Marrow plasmacytosis >10%o Lytic bone lesionso Serum and/or urine M component.Diagnosiso Monoclonal plasma cells (k, l, light chain restricted) in BM or as a tumor (solitary plasmacytoma).o End organ damage--lytic bony lesions, anemia, hypercalcemia, renal failure with paraproteinemia (mostly IgG or IgA)o Serum electrophoresis for M band (b,g)o Urine Bence Jones protein for light chainso Non secretory myeloma--No paraproteins, poor prognosis.o X-rays axial skeleton--Skull, spine, long bones, ribs for lytic lesionso PET or MRI useful for early lesionso Radionuclide scan NOT useful.DD: Smoldering myeloma and MGUS.Treatment:o Thalidomide/lenolidamide + high dose dexamethasone.o Bortezomib.o Autologous hematopoietic SCT.o Localized RT tor vertebral collapse, o Bisphosphonates for malignant hypercalcemia (beware of osteonecrosis jaw!).* PrognosisStage32 microglobulinAlbuminSurvivalStage 1<3.5 mg/L>5.5 g/dL>5 yearsStage 23.5-5.5 mg/L Stage 3>5.5 mg/L <2 years Smouldering myeloma (Asymptomatic myeloma)MGUSM protein in serum> 30g/L<30g/LBM plasma cells> 10%< 10%SymptomsNil End organ damageNilNilPlasma Cell LeukemiaPlasma cells >2000/pL in 2% of patients.Seen in IgD (12% t and IgE (25%) myelomas.",open_response
1776,Rifampicin is obtained from ,Bacteria,open_response
1777,TRUE statement about achalasia cardia is:,"Loss of ganglion cells within the esophageal myenteric plexus. Achalasia is a rare disease It is caused by loss of the ganglion cells within the esophageal myenteric plexus With long-standing disease, viual aganglionosis is noted. Pathology: Impaired deglutitive LES relaxation and absent peristalsis. It is believed that cause of ganglion cell degeneration in achalasia is an autoimmune process attributable to a latent infection with human herpes simplex virus 1 combined with genetic susceptibility. Ref: Harrison, Edition-18, Page-2431.",open_response
1778,A 12-year-old boy presents to the Outpatient depament with history of progressively increasing difficulty in walking and frequent falls. Physical examination reveals an ataxic gait and nystagmus. All deep tendon reflexes were observed to be absent while the plantar response was 'Extensor'. What is the most likely diagnosis?,Friedreich's Ataxia,open_response
1779,"The condition in which patient present with normal
leucocyte count or less than normal and shows WBC in
the peripheral blood:",Aleukemic Leukemia,open_response
1780,Absence seizures are characterized on EEG by,3 Hz spike & wave,open_response
1781,Vitamin K dependent coagulation factors include:,IX and X. B i.e. IX and X,open_response
1782,Initial treatment for pulmonary embolism is :,Anticoagulation,open_response
1783,Treatment for male pattern alopecia includes,"Finasteride. Finasteride and dutasteride are 5 alpha reductase inhibitors; inhibit the formation of Dihydrotestosterone. So they are used in alopecia and also in BPH. Minoxidil also used in treatment. Fulvestrant is a SERD selective estrogen down regulator Ref: KD tripathi , 8th ed",open_response
1784,The most common intracranial site of hypeensive aemorrhage is:,Basal ganglia,open_response
1785,"A 30 year old male presents with severe pain chest, breathlessness, hypotension and ECG shows ST elevation in V3, V4 V5 and V6 leads. He will be best treated with","PTCA. Percutaneous transluminal coronary angioplasty (PTCA) is a minimally invasive procedure to open up blocked coronary arteries, allowing blood to circulate unobstructed to the heart muscle.",open_response
1786,"In mass spectrometer, peptide are studied by projection of ?","Hydrogen ion. A mass spectrometer generates multiple ions from the sample under investigation, it then separates them according to their specific mass-to-charge ratio (m/z), and then records the relative abundance of each ion type.In positive ionisation made, a trace of formic acid is often added to aid protonation (addition of proton or hydrogen ion) of sample molecules. Proteins and peptides are usually analysed under positive ionisation conditions.In negative ionisation mode, a trace of ammonia solution or volatile amine is added to aid deprotonation (removal of proton or hydrogen ion) of the sample molecules. Saccharides and oligonucleotides are usually analysed under negative ionisation conditions.",open_response
1787,Commonest type of bronchogenic carcinoma is,Adenocarcinoma,open_response
1788,Tamoxifen causes ?,Endometrial hyperplasia,open_response
1789,Xeroderma pigmentation is caused due to a group of closely related abnormalities in ,Nucleotide excision repair,open_response
1790,Peripaum cradiomyopathy occurs:,Within 6 months. Peripaum cardiomyopathy occurs within 6 months,open_response
1791,"First purine nucleotide, which is synthesized in purine biosynthesis ?","IMP. The biosynthesis of purine begins with ribose-5-phosphate, derived from pentose phosphate pathway (PPP). First intermediate formed in this pathway, 5-phosphoribosyl-pyrophosphate (PRPP), is also an intermediate in purine salvage pathway. REF: Lippincott book of biochemistry 6th ed.",open_response
1792,Drug of choice for Methicillin resistant staphylococcus aureus is (MRSA) ,Vancomycin,open_response
1793,New drug for tardive dyskinesia:,Valbenazine. C i.e. ValbenazineRef: https://www. accessdata. fda. gov/drugsatfda_docs/label/2017/209241lbl. pdfExplanation:Valbenazine:Vesicular monoamine transporter 2 (VMAT2) inhibitor.Specifically indicated for the treatment of adults with tardive dyskinesia.Supplied as a capsule for oral administration.Tetrabenazine:Centrally-acting dopamine depletor.Selective and reversible.Used in chorea associated with Huntington's disease.Deutetrabenazine: (Approved in April 2017)It is a vesicular monoamine transporter 2 (VMAT2) inhibitor.Specifically indicated for the treatment of chorea associated with Huntington's disease.Supplied as a tablet for oral administration.Safinamide:MAO B inhibitor.Approved for treatment of on off phenomena seen with levodopa in parkinson's disease.,open_response
1794,Microalbumiuria refers to urinary albumin excretion rate of: March 2004,30-300 mg/ day,open_response
1795,A 68 year old male presented to the local general practitioner with complaints of low back ache which is more in the night. The pain was so severe that it interferes his sleep. During evaluation there was a bone lesion in the lumbar spine and biopsy from it is suggestive of blastic skeletal metastasis from an unknown primary. The next best blood test in this patient would be:,"Serum prostatic specific antigen (PSA). In bone only metastases in men (blastic) check PSA and if elevated treat as prostatic cancer. Elevated serum PSA or tumor staining with PSA may provide confirmatory evidence of prostatic cancer in blastic bone metastasis. Ref: Harrisons Principles of Internal Medicine, 18th Edition, Pages 824-25",open_response
1796,"A 30-year-old woman has prominent cervical and dorsal fat pads, hirsutism, acne, purple abdominal striae, unexplained hypokalemia, and diabetes mellitus.Select the most likely disease process for the clinical syndromes described","Cushing disease. Cushing disease produces hypercortisolism secondary to excessive secretion of pituitary ACTH. It often affects women in their childbearing years. Prominent cervical fat pads, purple striae, hirsutism, and glucose intolerance are characteristic features, as well as muscle wasting, easy bruising, amenorrhea, and psychiatric disturbances. Diabetes mellitus can result from chronic hypercortisolism Exogenous glucocorticoid use will produce cervical fat pads, purple striae, muscle wasting, easy bruising, and secondary diabetes mellitus. Since, however, most oral glucocorticoids (e.g., prednisone, dexamethasone) have little mineralocorticoid and no androgenic effect, hypokalemia and hirsutism are rare.",open_response
1797,Levetiracetam is effective in:,"Focal onset seizure. Levetiracetam will be useful in focal onset seizure. Ref: Harrisons principles of internal medicine 18th edition ; Page : 3264, Table : 369/9.",open_response
1798,"Timolol is preferred in glaucoma over pilocarpine, because ",Produces less ocular side effects,open_response
1799,The most impoant factor decreasing the systemic bioavailability of orally administered drugs is,"First pass metabolism. Bioavailability is defined as the fraction of unchanged drug reaching the systemic circulation following administration by any route. For an intravenous dose of the drug, bioavailability is assumed to be equal to unity. For a drug administered orally, bioavailability may be less than 100% for two main reasons: 1. The incomplete extent of absorption across the gut wall and 2. First-pass elimination by the liver 1st pass elimination is also called pre-systemic elimination Reference: Katzung Pharmacology; 13th edition; Chapter 3; Pharmacokinetics & Pharmacodynamics: Rational Dosing & the Time Course of Drug Action",open_response
1800,Purpose of gene therapy:,Replacement of abnormal gene by normal gene,open_response
1801,"A 75-year-old woman, associated with emboli and presents with severe pain in the ear as if bathed in acid. In this case, the likely lesion is at","Thalamu. (C) Thalamus # Hemisensory disturbance with tingling numbness from head to foot is often thalamic in origin but can also be anterior parietal. If abrupt in onset, the lesion is likely to be due to a small stroke (lacunar infarction), particularly if localized to the thalamus. Occasionally, with lesions affecting the VPL nucleus or adjacent white matter, a syndrome of thalamic pain, also called De'jerine-Roussy syndrome, may ensue. This persistent, unrelenting hemipainful state is often described in dramatic terms such as ""like the flesh is being torn from my limbs"" or ""as though that side is bathed in acid.""",open_response
1802,Which vitamin required for hydroxylation of proline,C,open_response
1803,ECG change seen in hypocalcemia: (Repeat 2011),QT prolongation,open_response
1804,Intranasal calcitonin is given in ?,Post menopausal osteoporosis,open_response
1805,Richard Hanha syndrome is caused by defective metabolism of:,"Tyrosine. Following transamination, the carbon skeleton of tyrosine is degraded to fumarate and acetoacetate. Metabolic diseases of tyrosine catabolism include tyrosinosis, Richner-Hanha syndrome, neonatal tyrosinemia, and alkaptonuria. Ref: Harper 28th edition, chapter 29.",open_response
1806,Effects mediated by H1 histamine receptor include,"Maintaince of a wakeful state. The H1 receptor is a histamine receptorbelonging to the family of rhodopsin-like G-protein-coupled receptors.This receptor is activated by the biogenic amine histamine. It is expressed in smooth muscles, on vascular endothelial cells, in the hea, and in the central nervous system. Refer kDT 7/162",open_response
1807,Mechanism of action of 5-FU is?,"Antimetabolite. ANSWER: (A) AntimetaboliteREF: Goodman and Gillmans 11TH edition page 1087See APPENDIX-37 for ""Anticancer drugs""""Fluorouracil (5-FU) interferes with DNA synthesis by blocking the methylation of deoxyuridylic acid to thymidylic acid"" APPENDIX - 37Classification of Cancer Chemotherapy Agents:GroupSubgroups & AgentsAcute ToxicityDelayed ToxicityUsesAlkylatingAgentsNitrogen Mustard Alkylation of DNA at N7 &06 position of Guanine -DNA crosslinking I; b/n 2 strands - prevents duplication(1) Mechiorethamine(First anticancer drug)CINV-chemo induced nausea vomiting (4hr- 48hrs)MyelosuppressionMyelosuppression (delayed type-onset = 7d, Nadir = 10-14d, reco%rerv = 21-28d)AlopeciaMOPP-HodgkinslymphomaAA are commonly used in chronic leukemia(2) Cyclophosphamide1CP - 4hydroxyCP -aldophosphamide- Acrolein (toxic) & phosphamide mustard (active)]CINVMyelosuppression(CP>Ifo)Myelosuppression (CP>Ifo) Alopecia, SIADHHemorrhagic cystitis (Ifo>CP)Sec cancer-transitional cell cancer of bladderWagner'sgranulomatosis DOC CMF-Breast, small cell lung ca Broad spectrumAA are nonphase specific(3) Ifosfamide 4hydroxy ifosfamide (active)CINVMyelosuppression(CP>Ifo)Myelosuppression(CP>Ifo)AlopeciaHemorrhagic cystitis (Ifo>CP)Broad spectrum Lung, breast, ovary, sarcoma, testis, germ cell tumorAA causes secondary leukemia in 4-5 years(4) Melphanamino acid derivative ofmechloretamineCINVMyelosuppressionMyelosuppression No alopeciaMultiple myeloma DOCCan replace C in CMF (5) ChlorambucilMyelosuppression CINV is rareMyelosuppression No alopeciaCLL, Hodgkin's Nitrosoureas(lipophilic-crosses BBB) Nitrosoureas causes delayedMyelosuppression (onset-15d, Nadir-4wks, recovery-6wks) (1) Carmustine (BCNU- bis chloro nitroso urea)CINV (severe-2hrs)Myelosuppression, male infertility,Pulmonary fibrosisBrain tumors DOC(Glioblastomamultiforme.Astrocytoma,Medulloblastoma) (2) Lomustine (CCNU)CINV (severe-2hrs)Myelosuppression Interstitial lung diseasedo (3) Semustine (methyl CCNU)CINV (severe-2hrs)Myelosuppressiondo (4) Streptozocin (methylation of protein & nucleic acid)CINV (severe-2 hrs)No MyelosuppressionPancreatic islet cell tumorCarcinoid tumor Alkyl Sulfonates(Intra strand cross linking of DNA by 2 N7 Guanine) BUSULFAN {Dealkylating agent)Hyperuricemia(MC)Sterility, gynecomastia, seizures, Skin pigmentation, Adrenal insufficiency Pulmonary fibrosis (specific)CM L-DOC until imatinibConditioning of BM transplant Ethyl Enimines Thiotepa(Organophosphorous)CINVMyelosuppressionSeldom used nowNon ClassicalAlkylatingAgentsTriazenes Acts on RNA &Protein synthesis not/ mild DNADacarbazine (Active- methyl carbonium ion)CINV-severePermanent sterility Myelos uppre ssion (early/classical)MAID-sarcoma, ABVD-Hodgkins Malignant melanoma (most active agent) Procarbazine (autoxidize spontaneously, Active- Azoprocarbazine, crosses BBB)CINV, MAO inhibitor Disulfiram like reactionMyelosuppression,DermatitisLeukenogenic,teratogenicMOPP-Hodgkin'sPCV-Glioblastoma AltretamineCINV-severe HypotensionNeuro toxic NephrotoxicRefractory ovarian cancerAlkylating Like AgentsPlatinum Compounds 1st gen platinum Inactivated by aluminumCisplatinCINV (most emitogenic)Hypo Mg, K, Ca sec to hypo Mg)Myelosuppression N ephrotoxicity, Ototoxicity Secondary leukemiaCMF-Solidmalignancies2nc generation platinum, Cross resistance- cisplatinCarboplatinCINV (cis>carbo)Myelosuppression(carbo>ds)No nephrotoxicityLess potent than cisplatin (1:4) GemCarco-Iung cancer3rd generation platinum No cross resistanceOxaliplatinPSN pathy (reversible hand & foot, temp loss)Neurotoxicity (dose limiting)No nephrotoxicity PSN pathyflrreversible, hand, foot, leg, arm, temp loss, propio loss)FOLFOX- colon cancerCis/carboplatin resistance AntimetabolitesFolate Antagonists S phase specificMethotrexate HepatotoxicityMyelosuppressionMucositisChoriocarcinoma DOC, ALL, Osteosarcoma. RA, ectopic Myasthenia, psoriasis, meningeal leukemia (intrathecal route)Inhibits DMA syn thesisPemetrexed : Mesothelioma, nonsmall cell lungNo acute toxicidesPurine Analogue Commonly used in acute leukemias6 THIO Guanine MyelosuppressionHepatotoxicityAdult acute leukemia 6 Mercapto Purine Myelosupp ression, hepatotoxicityChildhood acute leukemia Fludrabine Myelosuppression, Flu like symptom (fever, myalgia, arthralgia) Cladribine Myelosuppression, Nephrotoxic, ClXVHairy cell leukemia Pentostatin NephrotoxicHairy cell leukemia Pyrimidine Analogue 5 Fluorouracil (5-FU) GI upset-diarrhea (MC) Hand foot syndrome, CINVMyelosuppression, neurotoxicity Cerebellar ataxia Cytrabine Stomatitis, CINV, Cerebellar ataxia MyelosuppressionAML Capecitabine CINV, Diarrhea, Hand foot syndrome Myelosupp ression (<5FU)Metastatic breast cancer, Metastatic colorectal cancer Gamecitabine CINV, Myelosuppression (dose limiting)Pancreatic cancer DOC Bladder & Nonsmall cell lung CaAntibioticsAnthracyclinsTopoisomerase 2 inhibitor (me)Quinone Free radical injury & intercalation b/n DNA strandsMembrane binding (responsible for cardiotoxicity) Doxorubicin (Adriamycin)CINV, AlopeciaMyelosuppression (dose limiting, neutropenia >th rombocytopenia) Cardiotoxicity(cardiomy opathy, CHF)Radiation recall Hand foot syndromeBroad spectrum Solid tumors & sarcomas (rhabdo/ leiomyosarcoma, Kaposi sarcoma) DaunorubcinCl MV, AlopeciaMyelosuppression, cardiotoxicity, radiation recallNarrow spectrum AML Idarubcin (synthetic Daunorubicin analogue)CINV, Alopecia, Red urine (not hematuria)Myelosuppression, cardiotoxicity, radiation recallAML (more efficacious than daunorubicin) MitoxantroneCINV, Bluish discoloration of nailsMyelosuppression (dose limiting)Lower cardiotoxicity? Other Antibiotics Bleomycin(Glyco peptide Antibiotic) Free radical injury - ds- ss DMA breaks, have both DNA & Fe binding domainAllergic reaction HypotensionPulmonary fibrosis (dose limiting)Mucocutaneous toxicity? Marrow sparingHL, NHL, SCC Malignant pleural effusionAscitis (sclerosing agent) Mitomycin- CActs as alkylating agentCINVHemolytic uremic syndrome. Pulmonary- fibrosis, 8th nerve damageRadiosensitizer- DOC, SCC Dactinomycin Inhibits all forms of DMA dependent RMA synthesis, r-RNA most sensitiveCINVMyelosupp ression Alopecia Radiation recallPediatric tumors (Ewing's, witm's, Rhabdomyosarcoma) Radiosensitizer ActinomycinCINVDesquamationMyelosuppressionAlopeciaPediatric tumors (Ewing's, wilm's, Rhab domyosarcoma) Radiosensitizer PlicamycinCINV EnzymeL-ASPARGINASE (inhibits protein synthesis of tumor cell by depletion of L-Aspargine)Anaphylaxis/ hyper sensitivity- fever, chills, rash, urticaria (brochospasm, hypotension if severe)Hypercoagulable state Pancreatitis, Hepatotoxicity Marrow sparing, no alopeciaALLIneffective in solid tumors(normal cells spared)Plant DerivedVinca AlkaloidsM phase specificInhibits tubulin polymerizationMitotic inhibitors VincristineAlopeciaPSNpathySIADH, Marrow sparingLymphosarcoma, wilm's, Ewing's Remission of childhood acute leukemia. VinblastineAlopecia (Vc >Vb)PSNpathy (Vc >Vb) MyelosuppressionHodgkin s, testicular carcinoma EpipodophylotoxinsTopoisomerase 2 inhibitor Etopside (VP-16)CINV, HypotensionMyelosuppression, early onset secondary leukemia (1-3 years) alopecia Teniposide (VP-26) TaxansM phase specificEnhance tubulin polymerizationSpindle poison PaclitaxelHypersensitivityPSNpathy (stocking glove type) Myelosuppression,Cisplatin resistance Relapse &resistant breast/ovary ca Docetaxel (more potent)HypersensitivityMyelosuppression, PSNpathy (is less frequent)Cisplatin resistance, Relapse-resistant br/ovary ca CamptothecinTopoisomerase 1 inhibitorss DNA breaks TopothecanCINVMyelosuppression (dose limiting) Irinothecan (active = SN-38)CINV, Cholinergic syndrome (SLUDGE) including early diarrhea-24hrsMyelosuppression, cholinergic syndrome (SLUDGE) including late diarrhea 3-10d (dose limiting)Advanced colorectal ca- DOCMiscellaneousArsenic Trioxide (degradation of PM LI & RARa protein)Headache, lightheadednessCINVCardiotoxicity (QT prolongation, arrhythmias), Myelosuppression Syndrome-fever, fluid retention, wt gain, rashAPL-induction in tretinoin relapse and refractoryHydroxyurea has 100% oral bioavailabilityHydroxyurea (inhibits ribonucleotide reductase - inhibits DMA synthesis)CINVMyelosuppression (dose limiting)HyperpigmentationCMLAML-blast crisis Imatinib (Bcr-Abl Tyrosine kinase inhibitor)CINVFluid retention, Ankle & perioral edemaCML-chronic phase GIST with Ckit tyrosine kinase Dasatinib & Nilotinib (novel agents- TK inhibitors) CML- imatinibresistance/intoleranceAnticancer Drug Toxicities:MYELOSUPPRESSIONAll except Asparginase, Vincristine, BleomycinCARDIOTONICAnthracyclins, arsenic trioxideNEPHROTOXICPlatinum compounds (cisplatin>carboplatin>oxaliplatin)PULMONARY FIBROSISBleomycin. Busulfan, CarmustinePERIPHERAL NEUROPATHYGxaliplatin, vincristine Taxans (stoking & glove type)HAEMORRHAGIC CYSTITISCyclophosphamide, IfosfamideHAND FOOT SYNDROME5FU, Capecitabine, DoxorubicinCEREBELLAR ATAXIAPyrimidine analogs like Cytrabine & 5FUSIADHCyclophosphamide, VincristineSECONDARY LEUKEMIAAll alkylating agents & alkylating like agents (in 4-5 years) E topside (in 1-3 years)STERLITYAlkylating agentsDISULFIRAM LIKE REACTIONProcarbazineCHOLINERGIC SYNDROMEIrinitecanRADIATION RECALL SYNDROMEAnthracydinsAnticancer Drugs Toxic Amelioration:ToxicityMeasuresMethotrexateFolinic acidAlkalization of urine (Mtz is weak acid & reabsorbed in acidic urine)Hemorrhagic cystitis (cyclophosphamide, ifosfamide)ME SNA (2 mercapto ethyl sulfonyl sodium) systemic ACETYLCYSTEINE irrigation of bladderHigh fluid intakeFrequent voidingCINV (Cytotoxic drug induced nausea Stvomiting )Ondansetron (5HT3 Antagonist)Cytotoxic drug induced MucositisPabfermin (human recombinant keratinocyte growth factor)TUMOR LYSIS SYNDROME (hyperkalemia, hypophosphatemia, hyperuricemia, hypemricosuria, hypocalcaemia, acute renal failure)prophylactic ALLOPURINOL (xanthine oxidase inhibitor)alternatively RASBURICASE (urkase)Aggressive hydrationHigh urine outputAlkalization of urine not recommended/controversialDiuresis is reserved for well hydrated patientsHEMODIALYSIS (if above fails) MYE LOS OPPRESSIONFor AnemiaERYTHROPOIETIN (recombinant)For NeutropeniaFILGRASTIM- Granulocyte colony-stimulating factor (G-CSF) analogSARGRAMOSTTM - Recombinant granulocyte macrophage colony stimulating factor (GM-CSF)For ThrombocytopeniaOPRELVEKIN (IL-11)BONE MARROW TRANSPLANT (for extreme suppression)CANCER CACHEXIATHALIDOMIDECYTOPROTECTION of normal tissueAMIFOSTINE= WTR-2721=prodrug(active = free thiol=WR-1065. activation normal tissue)USES=cispIatin based chemotherapy & radiation therapyAnthracyclins induced CARDIOTOXICITYDEXRAZOXAXE (ICRF-187) Iron chelating agent Cardio protective agent, derivative of EDTA",open_response
1808,"Final common pathway of metabolism of carbohydrate, lipids and protein metabolism is?","TCA. ANSWER: (C) TCAREF: Lippincott's biochemistry 4th ed page 109, Harper's 28th ed page 306See Biochemistry 2013 Session 2 for details of TCA/kerb cycle cyde is an aerobic pathway, because O2. is required as the final electron acceptor. Most of the body's catabolic pathways converge on the TCA cyde. Reactions such as the catabolism of some amino adds generate intermediates of the cycle and are called anaplerotic reactions. The citric add cycle also participates in a number of important synthetic reactions. For example, the cycle functions in the formation of glucose from the carbon skeletons of some amino acids, and it provides building blocks for the synthesis of some amino acids and heme.",open_response
1809,Qukk Reduction of blood pressure is done in ,"Hypeensive encephalopathy. blood pressure should be lowered rapidly in patients with hypeensive encephalopathy, there are inherent risks of overly aggressive therapy. In hypeensive individuals, the upper and lower limits of autoregulation of cerebral blood flow are shifted to higher levels of aerial pressure, and rapid lowering of blood pressure to below the lower limit of autoregulation may precipitate cerebral ischemia or infarction as a consequence of decreasedcerebral blood flow. Renal and coronary blood flows also may decrease with overly aggressive acute therapy. The initial goal of therapy is to reduce mean aerial blood pressure by no more than 25% within minutes to 2 h or to a blood pressure in the range of 160/100-110 mmHg. This may be accomplished with IV nitroprusside, a sho-acting vasodilator with a rapid onset of action that allows for minute-to-minute control of blood pressure. Parenteral labetalol and nicardipine are also effective agents for the treatment of hypeensive encephalopathy. ref:Harrison&;s principles of internal medicine,ed 18,pg no 2059",open_response
1810,Type II paralysis in organophosphorous poisoning treatment is ,Symptomatic treatment,open_response
1811,Drug of choice for chronic myeloid Leukemia (CML) is:,"Imatinib. Imatinib mesylate is the drug of choice for the management of chronic myeloid leukemia. Imatinib mesylate is an inhibitor of tyrosine kinase activity on BCR-ABL proteins and thereby inducing apoptosis. It produces much better haematologic and cytogenetic responses than the previous standard therapy. Though IFN and hydroxyurea are used in the management of CML, Imatinib is the preferred drug in the options provided. So Imatinib is the single best answer of choice. Ref: Harrison's Principles of Internal Medicine, 16th Edition, Pages 638-40; Manual of Practical Medicine By R Alagappan, 3rd Edition, Page 348",open_response
1812,Glycogen storage disorder due to muscle phosphorylase deficiency,"Mcardle's disease. McArdle&;s disease: type V glycogen storage disease.Due to deficiency of muscle phosphorylase. Incidence 1 out of 1million.Ref: DM Vasudevan, 7th edition, page no: 144",open_response
1813,Aspirin triad is ,"Sampter's triad. ASA triad (also known as Samter's Triad) is characterized by nasal polyps, asthma and aspirin intolerance . Patients with this condition develop a special rash and/or asthmatic reaction, which can be life threatening, when they take aspirin or aspirin-related drugs (ibuprofen, others). Patients with ASA triad have severe asthma and rhinosinusitis. Even after appropriate sinus surgery, the polyps can return. Optimal treatment includes sinus surgery and medical management. Most patients with ASA triad require systemic and topical coicosteroids. Good asthma treatment is critical as well. Some centers employ aspirin desensitization, a specific technique to create aspirin tolerance, which seems to improve both the asthma and the rhinosinusitis. Ref - medscape.com",open_response
1814,"A 65-year old man presented with skin lesions on his chest and left arm and shoulder six weeks after returning from a cacation in Belize at the beach in the fain forest. The lesions occasionally stung, drained a dark exudates, and enlarged despite two weeks of treatment with cephalexin. The patient had no constitutional symptoms. Physical examination reveed five nodules of varying sizes with surrounding erythema and a central pore through which a single, moving larva was observed. The larvae coming out of the pores are","Dermatobia hominis. The human bot fly, Dermatobia hominis, is a parasite of humans, cattle, swine, cats, dogs, horses, sheep, and other mammals and a few birds in Mexico and Central and South America. The larvae feed under the skin, causing often episodically painful, swollen, draining cutaneous lesions with a typical air-pore . Ref Harrison20th edition pg 1078",open_response
1815,Provide the aqueous solubility for the structure c1ccccc1(OC(=O)NC).,-1.803,esol
1816,"Given the SMILES CCCCCCCC#C, compute its solubility value.",-4.24,esol
1817,Estimate the ESOL property of CCN(CC)c1nc(Cl)nc(NC(C)C)n1.,-3.785,esol
1818,"For the molecule COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2, return its solubility estimate.",-4.16,esol
1819,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: CCCCI,-2.96,esol
1820,"Given the SMILES CCN(CC)C(=O)CSc1ccc(Cl)nn1, compute its solubility value.",-1.716,esol
1821,Estimate the ESOL property of Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl .,-8.56,esol
1822,What is the predicted ESOL value for CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl?,-3.4930000000000003,esol
1823,Estimate the ESOL property of CCCN(=O)=O.,-0.8,esol
1824,Estimate the ESOL property of CCCCCCO.,-1.24,esol
1825,What is the solubility of Cc1ncnc2nccnc12 in water?,-0.466,esol
1826,"From the SMILES CCCCCBr, predict the ESOL property.",-3.08,esol
1827,What is the solubility of Cc1cccc2c(C)cccc12 in water?,-4.678999999999999,esol
1828,"Given the SMILES CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3, compute its solubility value.",-8.6,esol
1829,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: CCCC(C)O,-0.29,esol
1830,"For the molecule CC1CCCO1, return its solubility estimate.",0.11,esol
1831,"Given the SMILES CC(C)OC(=O)C, compute its solubility value.",-0.55,esol
1832,Provide the aqueous solubility for the structure C1CCCCCCC1.,-4.15,esol
1833,"For the molecule CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O, return its solubility estimate.",-5.53,esol
1834,How soluble is Cc1ccc2cc3ccccc3cc2c1 in water?,-6.96,esol
1835,Report the predicted ESOL value for CC1(C)CON(Cc2ccccc2Cl)C1=O.,-2.338,esol
1836,What is the predicted ESOL value for NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ?,-3.05,esol
1837,"From the SMILES CC1(C)C2CCC1(C)C(O)C2, predict the ESOL property.",-2.32,esol
1838,What is the solubility of ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 in water?,-7.2,esol
1839,How soluble is CCC in water?,-1.94,esol
1840,Report the predicted ESOL value for CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O.,-5.839,esol
1841,What is the predicted ESOL value for COc1ccc(NC(=O)N(C)C)cc1Cl?,-2.564,esol
1842,What is the predicted ESOL value for c1ccc2c(c1)c3cccc4ccc5cccc2c5c43?,-7.8,esol
1843,What is the solubility of Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F in water?,-7.321000000000001,esol
1844,Report the predicted ESOL value for CCN(CC)c1ccccc1.,-3.03,esol
1845,"For the molecule NC(=O)c1cccnc1 , return its solubility estimate.",0.61,esol
1846,Provide the aqueous solubility for the structure CC2=CC(=O)c1ccccc1C2=O .,-3.03,esol
1847,What is the solubility of Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl  in water?,-7.39,esol
1848,Provide the aqueous solubility for the structure CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O.,-4.12,esol
1849,Estimate the ESOL property of CCCCCCCCC=C.,-5.51,esol
1850,How soluble is CCc1ccc(CC)cc1 in water?,-3.75,esol
1851,What is the predicted ESOL value for CC=CC=O?,0.32,esol
1852,Estimate the ESOL property of c2c(C)cc1nc(C)ccc1c2 .,-1.94,esol
1853,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,-5.27,esol
1854,Estimate the ESOL property of Oc1c(Cl)ccc(Cl)c1Cl.,-2.64,esol
1855,Report the predicted ESOL value for CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2.,-4.7,esol
1856,What is the solubility of CCCCCCC(=O)OCC in water?,-2.74,esol
1857,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,-3.84,esol
1858,"Given the SMILES c3ccc2nc1ccccc1cc2c3, compute its solubility value.",-3.67,esol
1859,"From the SMILES CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O , predict the ESOL property.",-2.3,esol
1860,"For the molecule Clc1cc(Cl)c(Cl)c(Cl)c1Cl, return its solubility estimate.",-5.65,esol
1861,What is the solubility of Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl in water?,-9.16,esol
1862,"From the SMILES CN(C)C(=O)C(c1ccccc1)c2ccccc2 , predict the ESOL property.",-2.98,esol
1863,What is the solubility of O=Cc2ccc1OCOc1c2  in water?,-1.63,esol
1864,"Given the SMILES CCC(=O)C, compute its solubility value.",0.52,esol
1865,Estimate the ESOL property of Oc1ccc(Br)cc1.,-1.09,esol
1866,"For the molecule Clc1ccccc1Br, return its solubility estimate.",-3.19,esol
1867,"From the SMILES Cn1c(=O)n(C)c2nc[nH]c2c1=O, predict the ESOL property.",-1.39,esol
1868,What is the predicted ESOL value for c1cc2cccc3c4cccc5cccc(c(c1)c23)c54?,-8.804,esol
1869,How soluble is CCNc1nc(Cl)nc(NCC)n1  in water?,-4.55,esol
1870,Report the predicted ESOL value for CCC=C.,-1.94,esol
1871,"Given the SMILES CCN2c1ccccc1N(C)C(=O)c3cccnc23 , compute its solubility value.",-3.324,esol
1872,Report the predicted ESOL value for ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2.,-6.9,esol
1873,What is the predicted ESOL value for O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3?,-6.301,esol
1874,What is the solubility of Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl  in water?,-6.57,esol
1875,How soluble is c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2 in water?,-7.92,esol
1876,Provide the aqueous solubility for the structure BrC(Br)(Br)Br.,-3.14,esol
1877,Estimate the ESOL property of COc1ccccc1.,-1.85,esol
1878,"For the molecule CCNc1nc(Cl)nc(n1)N(CC)CC, return its solubility estimate.",-4.06,esol
1879,"For the molecule CC(Cl)(Cl)Cl, return its solubility estimate.",-2.0,esol
1880,"Given the SMILES Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl, compute its solubility value.",-7.15,esol
1881,Provide the aqueous solubility for the structure NC(=O)CCl .,-0.02,esol
1882,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-6.29,esol
1883,Provide the aqueous solubility for the structure COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl.,-6.62,esol
1884,Provide the aqueous solubility for the structure CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl.,-4.88,esol
1885,Report the predicted ESOL value for CI.,-1.0,esol
1886,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: CC(C)C(=O)C,-0.12,esol
1887,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: CCCCCC,-3.84,esol
1888,"From the SMILES CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC, predict the ESOL property.",-2.518,esol
1889,Provide the aqueous solubility for the structure CC(C)N(C(=O)CCl)c1ccccc1 .,-2.48,esol
1890,What is the predicted ESOL value for CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl?,-4.2860000000000005,esol
1891,What is the solubility of Oc1cccc(c1)N(=O)=O in water?,-1.01,esol
1892,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: OCCOc1ccccc1,-0.7,esol
1893,How soluble is c1ccc2c(c1)c3ccccc3c4ccccc24 in water?,-6.726,esol
1894,Provide the aqueous solubility for the structure NC(=O)c1ccccc1.,-0.96,esol
1895,"Given the SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13, compute its solubility value.",-2.676,esol
1896,"Given the SMILES O=C1CCCCC1, compute its solubility value.",-0.6,esol
1897,"Given the SMILES Oc1cc(Cl)c(Cl)cc1Cl, compute its solubility value.",-2.21,esol
1898,What is the predicted ESOL value for COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ?,-3.638,esol
1899,What is the predicted ESOL value for COc1cccc(Cl)c1?,-2.78,esol
1900,What is the predicted ESOL value for O=C1NC(=O)NC(=O)C1(CC)CCC(C)C?,-2.658,esol
1901,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: Cc2c(N)c(=O)n(c1ccccc1)n2C,-0.624,esol
1902,Report the predicted ESOL value for CCCCCC1CCCC1.,-6.08,esol
1903,Provide the aqueous solubility for the structure CCCC.,-2.57,esol
1904,"From the SMILES Oc2ccc1ncccc1c2 , predict the ESOL property.",-2.16,esol
1905,"Given the SMILES NC(N)=NC#N , compute its solubility value.",-0.31,esol
1906,"For the molecule CCCC(=O)CCC, return its solubility estimate.",-1.3,esol
1907,Estimate the ESOL property of Sc2nc1ccccc1s2 .,-3.18,esol
1908,Estimate the ESOL property of ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl.,-6.8,esol
1909,"From the SMILES CCCCCCCC(=O)OC, predict the ESOL property.",-3.17,esol
1910,Provide the aqueous solubility for the structure NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl .,-2.68,esol
1911,"For the molecule CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 , return its solubility estimate.",-3.81,esol
1912,Report the predicted ESOL value for CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C.,-4.42,esol
1913,"Given the SMILES Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2, compute its solubility value.",-5.46,esol
1914,Estimate the ESOL property of c1ccc2c(c1)c3cccc4cccc2c34.,-6.0,esol
1915,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: Cc1cc(C)c(O)c(C)c1,-2.05,esol
1916,"From the SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12 , predict the ESOL property.",-2.523,esol
1917,Estimate the ESOL property of CCCOC(=O)c1ccc(N)cc1.,-2.452,esol
1918,"Given the SMILES Nc1nc(O)nc2nc[nH]c12 , compute its solubility value.",-3.401,esol
1919,Report the predicted ESOL value for CCC1CCCCC1.,-4.25,esol
1920,"For the molecule NNc1ccccc1, return its solubility estimate.",0.07,esol
1921,Report the predicted ESOL value for COc1ccc(cc1)N(=O)=O.,-2.41,esol
1922,How soluble is Oc1cccc2ccccc12 in water?,-2.22,esol
1923,Provide the aqueous solubility for the structure C1c2ccccc2c3ccc4ccccc4c13.,-6.68,esol
1924,"From the SMILES Cc1cc(C)c(C)c(C)c1C, predict the ESOL property.",-4.0,esol
1925,Provide the aqueous solubility for the structure CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2.,-7.337000000000001,esol
1926,Predict the aqueous solubility (ESOL) value for the molecule with SMILES: O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.678,esol
1927,Estimate the ESOL property of CCCCCC(=O)OCC.,-2.35,esol
1928,"Given the SMILES CNC(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2, compute its lipophilicity.",0.7,lipo
1929,Estimate the lipophilicity property of CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1.,2.55,lipo
1930,What is the predicted lipophilicity (Lipo) of COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCN(C)CCO)C(=O)N?,3.2,lipo
1931,What is the logD/lipophilicity of Cc1onc(n1)c2ccc(OCC3CN(C3)c4ccc(C)nn4)cc2?,2.62,lipo
1932,Estimate the lipophilicity property of COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4.,3.9,lipo
1933,Report the predicted Lipo value for Fc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3.,3.49,lipo
1934,How lipophilic is Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C?,4.49,lipo
1935,"From the SMILES CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1, predict the Lipo property.",2.9,lipo
1936,What is the logD/lipophilicity of O=C(Nc1ccccn1)c2ccc3[nH]c(nc3c2)c4ccc(NC(=O)C56CC7CC(CC(C7)C5)C6)cc4?,4.24,lipo
1937,"For the molecule CCc1nc2c(N)nc3ccccc3c2n1CC(C)C, return its lipophilicity score.",2.55,lipo
1938,Provide the lipophilicity index for the compound Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)C4CC4)cc3.,2.46,lipo
1939,"From the SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N, predict the Lipo property.",0.38,lipo
1940,"For the molecule CNC(=O)c1cccc(c1c2ccc(CC(C)C)cc2)S(=O)(=O)Nc3ncc(C)nc3OC, return its lipophilicity score.",1.68,lipo
1941,"For the molecule N#Cc1nc(nc(n1)N2CCOCC2)N3CCOCC3, return its lipophilicity score.",1.51,lipo
1942,What is the predicted lipophilicity (Lipo) of OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl?,-0.18,lipo
1943,What is the logD/lipophilicity of Cc1c(Cl)ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2)c1Cl?,3.15,lipo
1944,Provide the lipophilicity index for the compound O=C(N1CCCCC1)c2csc3CCCCc23.,3.2,lipo
1945,Provide the lipophilicity index for the compound NC(=O)c1sc(cc1N)c2ccsc2.,2.23,lipo
1946,Estimate the lipophilicity property of CC(C)N(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C.,3.9,lipo
1947,What is the logD/lipophilicity of CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](O)[C@@H](O)[C@H]5O)c4n1?,3.97,lipo
1948,How lipophilic is O=C1Nc2cc(ccc2C1c3ncnc4cc(OCCCN5CCOCC5)ccc34)C#N?,2.99,lipo
1949,Report the predicted Lipo value for Cn1cc(cc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N.,3.96,lipo
1950,What is the logD/lipophilicity of CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C#N?,2.6,lipo
1951,"Given the SMILES Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1, compute its lipophilicity.",3.47,lipo
1952,Report the predicted Lipo value for C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(C)n4.,2.6,lipo
1953,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C#N)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.76,lipo
1954,What is the predicted lipophilicity (Lipo) of FC(F)(F)c1csc(n1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N?,2.4,lipo
1955,"Given the SMILES O=C1NN=C(Cc2ccccc2)c3ccccc13, compute its lipophilicity.",2.8,lipo
1956,What is the predicted lipophilicity (Lipo) of CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F?,2.76,lipo
1957,Provide the lipophilicity index for the compound CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4.,1.3,lipo
1958,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2,-0.22,lipo
1959,What is the predicted lipophilicity (Lipo) of CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4cccnc4?,1.2,lipo
1960,"Given the SMILES Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1, compute its lipophilicity.",3.58,lipo
1961,"From the SMILES CC(=O)Nc1nc(ns1)c2ccccc2, predict the Lipo property.",2.8,lipo
1962,Provide the lipophilicity index for the compound C[S+]([O-])CCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3.,3.17,lipo
1963,How lipophilic is CC(=O)N1CCOc2cc(COc3ccccc3)cnc12?,2.8,lipo
1964,"For the molecule O=S(=O)(Nc1cccc2[nH]ncc12)c3cccs3, return its lipophilicity score.",1.7,lipo
1965,How lipophilic is CNCCC(Oc1ccccc1OC)c2ccccc2?,0.22,lipo
1966,"Given the SMILES Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1, compute its lipophilicity.",3.8,lipo
1967,"From the SMILES CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O, predict the Lipo property.",1.6,lipo
1968,Report the predicted Lipo value for CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F.,1.17,lipo
1969,How lipophilic is OC(=O)CC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3?,2.84,lipo
1970,What is the logD/lipophilicity of COCCC(=O)Nc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1?,2.78,lipo
1971,How lipophilic is Nc1nc(N)nc(n1)c2ccc(Cl)cc2?,2.12,lipo
1972,Provide the lipophilicity index for the compound CCCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3.,3.0,lipo
1973,Provide the lipophilicity index for the compound Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C.,1.79,lipo
1974,Estimate the lipophilicity property of COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1.,-0.54,lipo
1975,"Given the SMILES NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2, compute its lipophilicity.",1.2,lipo
1976,"For the molecule Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c3cccc4cccnc34)c(C)c1, return its lipophilicity score.",3.9,lipo
1977,How lipophilic is CC1=CC(=O)Oc2c3CCCNc3c(C)cc12?,2.9,lipo
1978,"For the molecule CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C, return its lipophilicity score.",-0.54,lipo
1979,"From the SMILES COc1cnc(nc1N(C)c2ccccc2)c3ccccn3, predict the Lipo property.",2.79,lipo
1980,Provide the lipophilicity index for the compound Cn1cc(nc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N.,3.4,lipo
1981,How lipophilic is Fc1ccc(Oc2cc(F)c(cc2F)S(=O)(=O)Nc3ncc(Cl)s3)c(c1)c4cn[nH]c4?,2.7,lipo
1982,How lipophilic is O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ncccc5s4?,1.4,lipo
1983,What is the predicted lipophilicity (Lipo) of Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(CN5CCOCC5)s4?,3.1,lipo
1984,What is the predicted lipophilicity (Lipo) of COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5?,2.89,lipo
1985,"For the molecule Clc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1Cl, return its lipophilicity score.",3.3,lipo
1986,"For the molecule CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4, return its lipophilicity score.",3.6,lipo
1987,Estimate the lipophilicity property of CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1.,2.5,lipo
1988,Report the predicted Lipo value for Clc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCNCC3.,0.68,lipo
1989,"Given the SMILES OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23, compute its lipophilicity.",3.5,lipo
1990,How lipophilic is CNS(=O)(=O)NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2?,1.79,lipo
1991,Report the predicted Lipo value for COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2.,3.2,lipo
1992,"From the SMILES COCCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C, predict the Lipo property.",2.8,lipo
1993,"For the molecule CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)nn2, return its lipophilicity score.",2.93,lipo
1994,"Given the SMILES COC1=CC(=N/C/1=C\c2[nH]c(C)cc2C)c3cc4ccccc4[nH]3, compute its lipophilicity.",2.55,lipo
1995,Estimate the lipophilicity property of CC(C#Cc1ccccc1)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3.,1.4,lipo
1996,What is the logD/lipophilicity of CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2F?,3.01,lipo
1997,Estimate the lipophilicity property of CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)Cc3ccccc3.,1.32,lipo
1998,Provide the lipophilicity index for the compound COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN(C(C)C)C(C)C.,3.5,lipo
1999,What is the logD/lipophilicity of c1ccc2ncccc2c1?,2.09,lipo
2000,What is the predicted lipophilicity (Lipo) of C[C@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3?,2.86,lipo
2001,How lipophilic is Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccc(cc4)C(=O)NC5CC5)CC3?,2.31,lipo
2002,"Given the SMILES C[C@H](Nc1cnc(C)c(Nc2cc(C)[nH]n2)n1)c3ccc(F)cn3, compute its lipophilicity.",1.73,lipo
2003,Provide the lipophilicity index for the compound CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F.,-0.45,lipo
2004,Predict the lipophilicity (Lipo) value for the molecule with SMILES: Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3cc(C)nc4ccccc34,2.88,lipo
2005,How lipophilic is FC(F)(F)c1nnc2ccc(nn12)n3ccnc3?,0.91,lipo
2006,What is the predicted lipophilicity (Lipo) of COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC?,3.35,lipo
2007,Estimate the lipophilicity property of Nc1nc2ccccc2n1C(=O)c3ccccc3.,1.56,lipo
2008,How lipophilic is OC1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56?,1.89,lipo
2009,"From the SMILES O=C(Nc1ccccc1)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N, predict the Lipo property.",2.66,lipo
2010,"From the SMILES O=C(Nc1ccccc1)c2ccccc2, predict the Lipo property.",2.8,lipo
2011,Estimate the lipophilicity property of CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1.,1.81,lipo
2012,What is the logD/lipophilicity of Cc1cnc(NC(=O)Cc2ccccc2)s1?,2.9,lipo
2013,"From the SMILES CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4, predict the Lipo property.",2.4,lipo
2014,"For the molecule CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C, return its lipophilicity score.",2.43,lipo
2015,"From the SMILES COc1cccc2c(ccnc12)c3c(C)n(CC(=O)O)c4ccc(C)cc34, predict the Lipo property.",0.49,lipo
2016,Report the predicted Lipo value for CC1CCN(CC1)C(=O)c2scc3OCCOc23.,2.26,lipo
2017,Predict the lipophilicity (Lipo) value for the molecule with SMILES: C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3,3.5,lipo
2018,What is the logD/lipophilicity of COc1ccc2C(=NC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1)C?,0.29,lipo
2019,Provide the lipophilicity index for the compound Oc1ccc(cc1)C2=Cc3ccccc3OC2=O.,3.0,lipo
2020,Predict the lipophilicity (Lipo) value for the molecule with SMILES: C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F,1.7,lipo
2021,Estimate the lipophilicity property of CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2.,3.27,lipo
2022,What is the logD/lipophilicity of Clc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl?,4.37,lipo
2023,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(OC)cc4,2.15,lipo
2024,"Given the SMILES ONC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1, compute its lipophilicity.",0.75,lipo
2025,Estimate the lipophilicity property of Nc1nc2ccccc2s1.,2.0,lipo
2026,"For the molecule O=C1NC=Nc2[nH]ncc12, return its lipophilicity score.",-0.42,lipo
2027,"From the SMILES C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=Cc13)C#N, predict the Lipo property.",3.32,lipo
2028,Provide the lipophilicity index for the compound Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N.,2.99,lipo
2029,"Given the SMILES CC1(C)COCc2sc(nc12)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N, compute its lipophilicity.",2.4,lipo
2030,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1,2.6,lipo
2031,"From the SMILES COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5, predict the Lipo property.",2.05,lipo
2032,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O,-0.55,lipo
2033,What is the predicted lipophilicity (Lipo) of Nc1nc(Nc2ccc(F)c(Cl)c2)c3nc[nH]c3n1?,2.75,lipo
2034,Report the predicted Lipo value for ONC(=O)Cc1ccc(OCc2ccccc2)cc1.,1.92,lipo
2035,"For the molecule CCCc1c(O)c(ccc1OCCCOc2ccc3C(=O)C=C(Oc3c2CCC)C(=O)O)C(=O)C, return its lipophilicity score.",3.0,lipo
2036,Provide the lipophilicity index for the compound COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC.,3.19,lipo
2037,What is the logD/lipophilicity of CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(C2)c3ccc(Cl)c(Cl)c3)cc1?,3.93,lipo
2038,"From the SMILES CCN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23, predict the Lipo property.",2.45,lipo
2039,How lipophilic is CN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2?,1.97,lipo
2040,"For the molecule CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)c(F)c(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C, return its lipophilicity score.",2.55,lipo
2041,What is the predicted lipophilicity (Lipo) of CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)[N+](=O)[O-])C1)C(C)(C)C?,1.54,lipo
2042,Estimate the lipophilicity property of CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3nccnc3C(=O)N2Cc4ccccc4.,-0.14,lipo
2043,Predict the lipophilicity (Lipo) value for the molecule with SMILES: C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C,2.89,lipo
2044,"Given the SMILES CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(NC4CC4)n5ncc(C#N)c5n3, compute its lipophilicity.",-0.87,lipo
2045,Estimate the lipophilicity property of CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C.,0.51,lipo
2046,"For the molecule COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5, return its lipophilicity score.",3.23,lipo
2047,How lipophilic is NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1?,1.71,lipo
2048,Report the predicted Lipo value for COCc1ccoc1C(=O)N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)c3ccc(OC)cc3OC.,1.98,lipo
2049,"Given the SMILES COCCOc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1, compute its lipophilicity.",3.1,lipo
2050,"For the molecule Cc1onc(c2ccccc2)c1c3ccc(cc3)S(=O)(=O)N, return its lipophilicity score.",2.37,lipo
2051,Estimate the lipophilicity property of COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1.,1.16,lipo
2052,What is the predicted lipophilicity (Lipo) of Oc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(F)c1?,2.1,lipo
2053,"Given the SMILES Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12, compute its lipophilicity.",1.98,lipo
2054,How lipophilic is Nc1c(NC2CCCCC2)nc(nc1N3CCOCC3)C#N?,2.81,lipo
2055,"For the molecule O[C@@H](CNCCc1cccc(CNCCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34, return its lipophilicity score.",1.63,lipo
2056,What is the logD/lipophilicity of Oc1ccc(Cl)cc1C(=O)Nc2ccc(F)cc2F?,3.6,lipo
2057,Provide the lipophilicity index for the compound CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13.,3.22,lipo
2058,"From the SMILES COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(Cl)ccn34)N5CCN(CC5)C(=O)C, predict the Lipo property.",4.2,lipo
2059,Estimate the lipophilicity property of COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1.,2.0,lipo
2060,What is the logD/lipophilicity of Nc1ncnc2ccccc12?,1.26,lipo
2061,Report the predicted Lipo value for CS(=O)(=O)c1ccc(s1)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3.,2.86,lipo
2062,"Given the SMILES CC(NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1, compute its lipophilicity.",3.1,lipo
2063,Report the predicted Lipo value for C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N.,3.5,lipo
2064,Estimate the lipophilicity property of C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3nc(N)sc13.,1.73,lipo
2065,Report the predicted Lipo value for CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N.,0.82,lipo
2066,Report the predicted Lipo value for CC(=O)Nc1cc(CN2C(=O)N(C(=O)C2(C)C)c3ccc(SC(F)(F)F)cc3)ccn1.,2.93,lipo
2067,What is the logD/lipophilicity of CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O?,-0.4,lipo
2068,"From the SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4ccc(cn4)C#N)c(F)c2, predict the Lipo property.",1.98,lipo
2069,"Given the SMILES CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3, compute its lipophilicity.",2.15,lipo
2070,"From the SMILES CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F, predict the Lipo property.",1.48,lipo
2071,"For the molecule Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl, return its lipophilicity score.",0.14,lipo
2072,"From the SMILES Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1, predict the Lipo property.",2.68,lipo
2073,Provide the lipophilicity index for the compound CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C.,2.86,lipo
2074,Report the predicted Lipo value for NC(=N)Nc1ccc(cc1)C(=O)Oc2ccccc2.,-0.21,lipo
2075,"From the SMILES CS(=O)(=O)Cc1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4, predict the Lipo property.",1.7,lipo
2076,"From the SMILES NC(=O)c1ccn2c(c3ccccc3)c(nc2c1)c4ccc(cc4)C5(N)CCC5, predict the Lipo property.",2.0,lipo
2077,What is the logD/lipophilicity of CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1?,3.52,lipo
2078,"From the SMILES C[C@@H](NC1=CC(=O)NCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2, predict the Lipo property.",3.02,lipo
2079,Estimate the lipophilicity property of CC(NC(=O)c1cc(O)nc2ccccc12)c3ccccc3.,2.2,lipo
2080,"Given the SMILES COc1ccccc1CNCCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2, compute its lipophilicity.",0.91,lipo
2081,Provide the lipophilicity index for the compound Clc1ccccc1CNC(=O)c2cccnc2Oc3ccccc3.,3.68,lipo
2082,What is the logD/lipophilicity of CS(=O)(=O)c1ccc(cc1)[C@H](CC2CCCC2)C(=O)Nc3nccs3?,3.88,lipo
2083,"Given the SMILES Clc1ccc(cc1)c2cn3ccccc3n2, compute its lipophilicity.",4.0,lipo
2084,How lipophilic is CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nn2?,2.8,lipo
2085,Provide the lipophilicity index for the compound OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F.,4.5,lipo
2086,"Given the SMILES CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2, compute its lipophilicity.",2.79,lipo
2087,"From the SMILES CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F, predict the Lipo property.",1.74,lipo
2088,Provide the lipophilicity index for the compound CN1CCC(CC1)Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23.,3.21,lipo
2089,"Given the SMILES CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CCOCC4, compute its lipophilicity.",2.06,lipo
2090,"Given the SMILES CCCc1c(O)c(ccc1OCc2ccc(\C=C\c3nn[nH]n3)cc2)C(=O)C, compute its lipophilicity.",3.3,lipo
2091,"Given the SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O, compute its lipophilicity.",-0.45,lipo
2092,What is the predicted lipophilicity (Lipo) of Cc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4?,1.84,lipo
2093,"Given the SMILES Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4, compute its lipophilicity.",3.2,lipo
2094,How lipophilic is Cc1c(Sc2ccc(Cl)cc2)c3cccc(Cl)c3n1CC(=O)O?,2.0,lipo
2095,Provide the lipophilicity index for the compound OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4.,1.79,lipo
2096,What is the logD/lipophilicity of Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc[nH]4?,3.01,lipo
2097,What is the logD/lipophilicity of NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13?,0.79,lipo
2098,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1,1.9,lipo
2099,Estimate the lipophilicity property of CC(C)COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3.,2.81,lipo
2100,"Given the SMILES F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4, compute its lipophilicity.",0.66,lipo
2101,Provide the lipophilicity index for the compound Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4.,4.13,lipo
2102,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN4CCOCC4,3.4,lipo
2103,"Given the SMILES Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(Cl)cccc34, compute its lipophilicity.",1.27,lipo
2104,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CSc1nc(C(=O)N)c(N)s1,1.21,lipo
2105,What is the predicted lipophilicity (Lipo) of CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1?,3.76,lipo
2106,"For the molecule CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cscn4, return its lipophilicity score.",0.02,lipo
2107,"Given the SMILES O[C@@H](CNCCc1cccc(CNCc2ccccc2F)c1)c3ccc(O)c4NC(=O)Sc34, compute its lipophilicity.",0.69,lipo
2108,How lipophilic is CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(Cl)c(Cl)c4)cc1?,2.94,lipo
2109,What is the predicted lipophilicity (Lipo) of CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2S(=O)(=O)N4CC[C@@H](O)C4?,3.32,lipo
2110,How lipophilic is CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCOCC4)n1)c5cc(CO)ccc5C?,3.3,lipo
2111,Report the predicted Lipo value for CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2.,2.6,lipo
2112,How lipophilic is CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(F)cc4?,2.4,lipo
2113,"From the SMILES Nc1n[nH]c2c(Cl)cccc12, predict the Lipo property.",1.7,lipo
2114,What is the logD/lipophilicity of NC1(CCC1)c2ccc(cc2)c3nc4ccccn4c3c5ccccc5?,2.8,lipo
2115,"From the SMILES FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl, predict the Lipo property.",3.95,lipo
2116,"Given the SMILES CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1, compute its lipophilicity.",3.7,lipo
2117,Report the predicted Lipo value for CN(C)C(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O.,2.52,lipo
2118,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COCCOCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,2.21,lipo
2119,Report the predicted Lipo value for CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6ncnn6C.,3.8,lipo
2120,"Given the SMILES CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cn1, compute its lipophilicity.",2.63,lipo
2121,Estimate the lipophilicity property of Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4cn[nH]c4.,1.51,lipo
2122,How lipophilic is CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2?,2.35,lipo
2123,How lipophilic is CCC(N(CCCN)C(=O)c1ccc(cc1)C(C)C)C2=Nc3ccsc3C(=O)N2Cc4ccccc4?,2.72,lipo
2124,What is the predicted lipophilicity (Lipo) of COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1?,1.46,lipo
2125,What is the logD/lipophilicity of O=C(N1CCOCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6ccccn56)c7cccc(C2)c37?,1.79,lipo
2126,Predict the lipophilicity (Lipo) value for the molecule with SMILES: Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(c4)C#N)c1,2.41,lipo
2127,"From the SMILES Cc1cc(CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O)c(C)cn1, predict the Lipo property.",1.43,lipo
2128,Report the predicted Lipo value for CCCSc1ncccc1C(=O)N(C)C2CCOCC2.,1.63,lipo
2129,"From the SMILES CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F, predict the Lipo property.",3.59,lipo
2130,Provide the lipophilicity index for the compound CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4.,0.51,lipo
2131,"From the SMILES Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1, predict the Lipo property.",3.56,lipo
2132,"For the molecule c1ccc(nc1)c2nc3ccccc3[nH]2, return its lipophilicity score.",2.5,lipo
2133,What is the logD/lipophilicity of Cc1c(sc2ncnc(O)c12)C(=O)Nc3ccccc3?,2.13,lipo
2134,Provide the lipophilicity index for the compound OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4.,3.14,lipo
2135,"Given the SMILES CCN1C(=O)N(CC)c2[nH]c(nc2C1=O)c3ccccc3, compute its lipophilicity.",3.3,lipo
2136,What is the logD/lipophilicity of CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C?,-0.9,lipo
2137,What is the predicted lipophilicity (Lipo) of O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4?,1.9,lipo
2138,"From the SMILES C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(=O)C)C(F)(F)F, predict the Lipo property.",3.49,lipo
2139,What is the predicted lipophilicity (Lipo) of CS(=O)(=O)Cc1cc(nc(n1)c2ccccc2)N3CCOCC3?,1.94,lipo
2140,What is the logD/lipophilicity of OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3?,3.08,lipo
2141,Provide the lipophilicity index for the compound CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1F.,2.95,lipo
2142,Provide the lipophilicity index for the compound Fc1cc(cc(F)c1C2=CCN(CC2)C=O)N3C[C@H](COc4ccon4)OC3=O.,2.01,lipo
2143,What is the logD/lipophilicity of C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C?,3.33,lipo
2144,What is the predicted lipophilicity (Lipo) of COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1?,1.24,lipo
2145,Estimate the lipophilicity property of O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4.,2.9,lipo
2146,Report the predicted Lipo value for COc1ccc2c(c1)cc(C(=O)O)n2Cc3ccc(Cl)c(Cl)c3.,1.66,lipo
2147,What is the logD/lipophilicity of CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2?,1.65,lipo
2148,What is the predicted lipophilicity (Lipo) of O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34?,3.12,lipo
2149,Estimate the lipophilicity property of COCCNc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1.,2.18,lipo
2150,"Given the SMILES CC1=NC(=C(NC1=O)c2ccccc2)c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccccc56)cc3, compute its lipophilicity.",3.8,lipo
2151,Provide the lipophilicity index for the compound CC(O)C(C)OC(=O)[C@@H]1CC2C(Cc3cn(C(C)C)c4cccc2c34)N(C)C1.,2.8,lipo
2152,Predict the lipophilicity (Lipo) value for the molecule with SMILES: Oc1ccc(CCNCCNS(=O)(=O)CCOCCCc2ccccc2)c3sc(O)nc13,2.22,lipo
2153,What is the logD/lipophilicity of Fc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4)c1?,3.67,lipo
2154,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN1C(=O)C=C(CCc2cccc(c2)c3ccccc3)N=C1N,3.8,lipo
2155,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCC1(NC(=O)N(C)C1=O)c2ccccc2,1.59,lipo
2156,Estimate the lipophilicity property of Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2.,1.7,lipo
2157,Estimate the lipophilicity property of Nc1nnc(Cc2ccc(Cl)cc2)s1.,2.34,lipo
2158,What is the logD/lipophilicity of CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3?,3.53,lipo
2159,"From the SMILES Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nc(cs2)c3sccc3Cl, predict the Lipo property.",2.11,lipo
2160,Predict the lipophilicity (Lipo) value for the molecule with SMILES: C=CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5,3.0,lipo
2161,Estimate the lipophilicity property of CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4.,0.42,lipo
2162,Estimate the lipophilicity property of C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3F)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C.,3.7,lipo
2163,"For the molecule Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1, return its lipophilicity score.",3.1,lipo
2164,"Given the SMILES Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3, compute its lipophilicity.",1.2,lipo
2165,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc4noc(C)c4C,4.06,lipo
2166,Provide the lipophilicity index for the compound CC(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4.,2.4,lipo
2167,"Given the SMILES CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3, compute its lipophilicity.",2.41,lipo
2168,How lipophilic is OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3?,-0.93,lipo
2169,What is the predicted lipophilicity (Lipo) of O=C(N1CCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56?,2.52,lipo
2170,How lipophilic is NC1(CCC1)c2ccc(cc2)c3nc4ccccc4cc3c5ccccc5?,3.6,lipo
2171,Report the predicted Lipo value for COc1ccc(cc1OC)c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2.,3.1,lipo
2172,What is the predicted lipophilicity (Lipo) of CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1?,3.49,lipo
2173,How lipophilic is C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23?,3.18,lipo
2174,What is the predicted lipophilicity (Lipo) of CN1CC=CCC(C1)c2oc3ccccc3c2?,2.47,lipo
2175,"For the molecule NC(Cc1c[nH]c2ccccc12)C(=O)O, return its lipophilicity score.",-1.17,lipo
2176,Report the predicted Lipo value for CC(=O)Nc1cccc(Nc2nc(NC3CC3)n4ncc(C#N)c4n2)c1.,2.1,lipo
2177,"For the molecule Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(n1)N3CCOCC3, return its lipophilicity score.",1.8,lipo
2178,Predict the lipophilicity (Lipo) value for the molecule with SMILES: O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3,3.96,lipo
2179,What is the predicted lipophilicity (Lipo) of CN(C1CCCCC1)C(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4?,1.69,lipo
2180,"For the molecule CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3, return its lipophilicity score.",0.69,lipo
2181,What is the predicted lipophilicity (Lipo) of O=C(Cc1ccccc1)Nc2nccs2?,2.5,lipo
2182,How lipophilic is CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O?,2.6,lipo
2183,What is the logD/lipophilicity of NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl?,-0.09,lipo
2184,"Given the SMILES CC(C)Oc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cc3)C(F)(F)F)S(=O)(=O)C, compute its lipophilicity.",3.33,lipo
2185,How lipophilic is CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4OCOc34)n2)c1?,2.83,lipo
2186,Predict the lipophilicity (Lipo) value for the molecule with SMILES: Clc1ccc2ncccc2c1C(=O)NCC3CCCCC3,2.65,lipo
2187,"For the molecule CCOc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N, return its lipophilicity score.",3.1,lipo
2188,"Given the SMILES Nc1nc2ccc(cc2s1)c3cccc(O)c3, compute its lipophilicity.",3.1,lipo
2189,How lipophilic is OCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c3ccccc3?,3.37,lipo
2190,How lipophilic is CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)n2?,1.87,lipo
2191,"For the molecule Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2, return its lipophilicity score.",2.42,lipo
2192,Report the predicted Lipo value for COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3.,2.92,lipo
2193,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COc1ccccc1OCC(O)CO,0.24,lipo
2194,How lipophilic is CC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2?,0.97,lipo
2195,"From the SMILES C[C@@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3, predict the Lipo property.",2.72,lipo
2196,How lipophilic is COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O?,3.05,lipo
2197,"From the SMILES COCCC(Oc1ncnc2c1cnn2c3ccccc3C(F)(F)F)C(=O)Nc4ccc(C)cn4, predict the Lipo property.",3.5,lipo
2198,Report the predicted Lipo value for CC(=O)Nc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O.,0.2,lipo
2199,How lipophilic is OC(=O)[C@H](Cc1cccc(c1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2?,2.26,lipo
2200,How lipophilic is CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc4ccccc34)c2C(=O)N5CC[C@@H](O)C5?,1.34,lipo
2201,What is the logD/lipophilicity of COc1cc(ccc1Nc2ccccc2C(=O)O)c3ccc(Nc4ccccc4C(=O)O)c(OC)c3?,1.8,lipo
2202,What is the predicted lipophilicity (Lipo) of COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1OC?,3.4,lipo
2203,How lipophilic is Oc1ccc(NC(=O)c2ccc(O)cc2)cc1?,1.5,lipo
2204,Report the predicted Lipo value for CS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)c3ccc(F)cc3.,1.5,lipo
2205,"Given the SMILES COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC, compute its lipophilicity.",2.66,lipo
2206,"Given the SMILES COc1ccc(cc1)c2nc(N)s[n+]2c3ccccc3, compute its lipophilicity.",2.19,lipo
2207,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COC(=O)NC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,1.82,lipo
2208,What is the logD/lipophilicity of C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3ccc(C)cc3?,1.6,lipo
2209,Estimate the lipophilicity property of CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3.,2.14,lipo
2210,Predict the lipophilicity (Lipo) value for the molecule with SMILES: NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1,1.76,lipo
2211,"From the SMILES COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3C(C)CCc4ccccc34, predict the Lipo property.",2.49,lipo
2212,"From the SMILES Clc1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23, predict the Lipo property.",4.3,lipo
2213,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F,-0.79,lipo
2214,What is the predicted lipophilicity (Lipo) of Cc1c(Sc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O?,1.84,lipo
2215,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14,3.13,lipo
2216,How lipophilic is COCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1?,1.86,lipo
2217,"Given the SMILES O=C(Nc1nccs1)c2cccnc2, compute its lipophilicity.",2.25,lipo
2218,"Given the SMILES Cc1nc2c(cnn2c(O)c1Cc3ccccc3)C#N, compute its lipophilicity.",0.68,lipo
2219,"Given the SMILES CCCSc1ncccc1C(=O)N(C)[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3, compute its lipophilicity.",2.49,lipo
2220,Provide the lipophilicity index for the compound CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F.,0.84,lipo
2221,Estimate the lipophilicity property of Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.,0.88,lipo
2222,"From the SMILES CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3, predict the Lipo property.",4.07,lipo
2223,Report the predicted Lipo value for CN(c1ccnc(Nc2cc(cc(c2)C(=O)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C.,2.2,lipo
2224,"From the SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1, predict the Lipo property.",3.93,lipo
2225,Report the predicted Lipo value for CC(C)Oc1cc(OCCN2CCOCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13.,3.68,lipo
2226,"Given the SMILES CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(c4)C(F)(F)F)c3)C2)C(=O)NC1=O, compute its lipophilicity.",-0.38,lipo
2227,Report the predicted Lipo value for C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)C)C(F)(F)F.,2.08,lipo
2228,What is the predicted lipophilicity (Lipo) of Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2?,2.7,lipo
2229,How lipophilic is CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)C5CC5)ccc4C?,2.17,lipo
2230,What is the logD/lipophilicity of CC(C)N1CCN(CC1)C(=O)NCc2ccc(Cl)c(Cl)c2?,2.75,lipo
2231,What is the predicted lipophilicity (Lipo) of COc1ccccc1C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C#N?,3.57,lipo
2232,How lipophilic is CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccc(CO)c4?,3.36,lipo
2233,What is the predicted lipophilicity (Lipo) of CC(=O)Nc1ccccn1?,0.5,lipo
2234,Report the predicted Lipo value for Cn1c(ccc1c2ccc3NC(=O)OC(C)(C)c3c2)C#N.,2.85,lipo
2235,What is the predicted lipophilicity (Lipo) of Cn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13?,3.8,lipo
2236,Provide the lipophilicity index for the compound Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4.,2.83,lipo
2237,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc3cccc(O)c3,2.46,lipo
2238,Estimate the lipophilicity property of CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2.,3.47,lipo
2239,What is the predicted lipophilicity (Lipo) of NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5?,2.2,lipo
2240,Report the predicted Lipo value for CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13.,4.2,lipo
2241,Report the predicted Lipo value for Cn1cncc1c2c3C(=O)N(C4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67.,3.53,lipo
2242,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN1CCN(CC1)C(=O)c2cc3cc(C)ccc3[nH]2,2.22,lipo
2243,What is the predicted lipophilicity (Lipo) of OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4?,2.48,lipo
2244,"Given the SMILES COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cccn34)N5CCN(CC5)C(=O)C, compute its lipophilicity.",3.5,lipo
2245,Report the predicted Lipo value for CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F.,3.12,lipo
2246,"Given the SMILES c1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34, compute its lipophilicity.",2.57,lipo
2247,"Given the SMILES Nc1nc2cc3CCN(Cc4ccccc4)CCc3cc2s1, compute its lipophilicity.",2.66,lipo
2248,"From the SMILES COc1cc(ccc1Cc2cn(C)c3ccc(cc23)C(=O)NCCc4ccccc4)C(=O)NS(=O)(=O)c5ccccc5C, predict the Lipo property.",2.51,lipo
2249,What is the logD/lipophilicity of CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(F)ccc3[nH]2?,3.5,lipo
2250,What is the logD/lipophilicity of CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(F)ccc12)c3ccccc3)c4ccccc4?,3.62,lipo
2251,How lipophilic is CC(C)N1CCC[C@H](CN2C(=Nc3ccc(cc3C2=O)c4ccc(Cl)cc4)C)C1?,3.3,lipo
2252,Provide the lipophilicity index for the compound Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1.,1.58,lipo
2253,"For the molecule CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4, return its lipophilicity score.",2.8,lipo
2254,Report the predicted Lipo value for O[C@H](CNC(=O)C1=CC(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4.,3.48,lipo
2255,What is the logD/lipophilicity of OC(=O)\C=C\c1cccc(c1)c2cnc3[nH]ccc3c2?,0.58,lipo
2256,How lipophilic is O=C1Oc2ccccc2C=C1c3ccccc3?,3.22,lipo
2257,Estimate the lipophilicity property of CCOC(=O)c1ccc(OCCC2CN(C2)c3ccc(C)nn3)cc1.,3.22,lipo
2258,What is the logD/lipophilicity of CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(C2)C(=O)Cc3ccccc3?,0.81,lipo
2259,"Given the SMILES CCNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1, compute its lipophilicity.",2.24,lipo
2260,"For the molecule CCN(CC)CCOc1ccc(cc1OC)N(C)C(=O)c2ccc(cc2)c3ccc(cc3)C(F)(F)F, return its lipophilicity score.",3.13,lipo
2261,Report the predicted Lipo value for CN1CCN(CC1)c2cc(F)cc3C(=O)C=C(Nc23)C(=O)Nc4ccc(cc4)N5CCOCC5.,2.7,lipo
2262,"For the molecule Clc1ccc2OC(=O)Nc2c1, return its lipophilicity score.",2.16,lipo
2263,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)NC)n4ccc(n4)C(F)(F)F,2.21,lipo
2264,What is the logD/lipophilicity of CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N(C)C)n2?,2.45,lipo
2265,"From the SMILES COc1ccc(cc1OC)S(=O)(=O)Nc2ccc(\C=C\C(=O)Nc3ccccc3N)cc2, predict the Lipo property.",2.56,lipo
2266,"Given the SMILES CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl, compute its lipophilicity.",0.65,lipo
2267,Provide the lipophilicity index for the compound Cc1nc2ccc(Cl)cn2c1c3ccnc(N)n3.,2.49,lipo
2268,Report the predicted Lipo value for C[C@H](NC(=O)c1cccnc1Oc2ccccc2)c3ccccc3.,2.91,lipo
2269,"Given the SMILES OC(=O)C(N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)c4ccccc4, compute its lipophilicity.",2.23,lipo
2270,What is the predicted lipophilicity (Lipo) of CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13?,2.69,lipo
2271,What is the predicted lipophilicity (Lipo) of CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl?,2.04,lipo
2272,What is the logD/lipophilicity of OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4?,3.75,lipo
2273,How lipophilic is CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccc5cccnc45?,3.86,lipo
2274,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccsc3[nH]2,3.1,lipo
2275,What is the predicted lipophilicity (Lipo) of COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1?,3.85,lipo
2276,Estimate the lipophilicity property of CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)ncc2F.,2.49,lipo
2277,How lipophilic is Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3?,2.6,lipo
2278,What is the logD/lipophilicity of CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1?,-0.33,lipo
2279,What is the predicted lipophilicity (Lipo) of CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)N)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O?,1.96,lipo
2280,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CC(C)NCC(O)COc1ccccc1OCC=C,0.2,lipo
2281,Estimate the lipophilicity property of O=C1CCOc2cc(OCc3cccc(c3)C#N)ccc12.,2.8,lipo
2282,Estimate the lipophilicity property of CC(O)(C(=O)Nc1ccc2c(c1)c3ccccc3S2(=O)=O)C(F)(F)F.,3.0,lipo
2283,What is the predicted lipophilicity (Lipo) of Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4?,0.75,lipo
2284,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47,3.09,lipo
2285,Estimate the lipophilicity property of CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5.,3.6,lipo
2286,How lipophilic is CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5?,2.2,lipo
2287,Predict the lipophilicity (Lipo) value for the molecule with SMILES: NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4c(F)ccc(F)c14,0.86,lipo
2288,Provide the lipophilicity index for the compound Brc1cc(Br)cc(COC[C@@H](N2CCNCC2)c3ccccc3)c1.,2.8,lipo
2289,"Given the SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13, compute its lipophilicity.",2.39,lipo
2290,"For the molecule COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl, return its lipophilicity score.",3.69,lipo
2291,"For the molecule CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)c4ccncc4, return its lipophilicity score.",2.8,lipo
2292,"Given the SMILES CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3, compute its lipophilicity.",2.51,lipo
2293,Provide the lipophilicity index for the compound COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC4)S(=O)(=O)C.,2.82,lipo
2294,What is the logD/lipophilicity of O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4?,0.46,lipo
2295,Estimate the lipophilicity property of COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5.,2.2,lipo
2296,"From the SMILES OC1(CNCCc2ccccc12)c3ccccc3, predict the Lipo property.",1.38,lipo
2297,"For the molecule COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23, return its lipophilicity score.",-0.87,lipo
2298,"From the SMILES COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)C)c(OC)c1, predict the Lipo property.",2.81,lipo
2299,Provide the lipophilicity index for the compound Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1.,3.7,lipo
2300,What is the predicted lipophilicity (Lipo) of COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4ccc5OCC(=O)Nc5n4)[C@@H](F)C3)c2c1?,0.83,lipo
2301,"From the SMILES O=C(Nc1ccncc1)c2cccc3ccccc23, predict the Lipo property.",3.1,lipo
2302,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CC(C)C[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,2.8,lipo
2303,Estimate the lipophilicity property of CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.,1.17,lipo
2304,Provide the lipophilicity index for the compound Fc1cccc(CN2CCN(CC2)c3ccc4nnc(n4n3)C(F)(F)F)c1F.,3.6,lipo
2305,"For the molecule Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)c4ccccc4, return its lipophilicity score.",3.7,lipo
2306,How lipophilic is Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O?,1.2,lipo
2307,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CCN(C1CCN(CCC(c2ccc(NC(=O)C)cc2)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,2.41,lipo
2308,Predict the lipophilicity (Lipo) value for the molecule with SMILES: CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1,3.06,lipo
2309,What is the logD/lipophilicity of O=C(CCc1ccccc1)c2ccccc2?,3.77,lipo
2310,How lipophilic is OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3?,-0.16,lipo
2311,"Given the SMILES C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccccc4, compute its lipophilicity.",2.35,lipo
2312,Report the predicted Lipo value for CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1.,3.87,lipo
2313,"Given the SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4, compute its lipophilicity.",2.19,lipo
2314,"From the SMILES CCC1(C(=O)NC(=O)NC1=O)c2ccccc2, predict the Lipo property.",0.05,lipo
2315,"For the molecule CC1(C)N=C(N)N=C(N)N1c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2, return its lipophilicity score.",0.79,lipo
2316,Predict the lipophilicity (Lipo) value for the molecule with SMILES: O=C(NC1CCCCC1)C2CCCN(C2)S(=O)(=O)c3cccs3,2.93,lipo
2317,What is the predicted lipophilicity (Lipo) of CNc1c(Br)cnc2[nH]c(nc12)c3cccc(N)c3?,2.96,lipo
2318,Provide the lipophilicity index for the compound NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1.,1.01,lipo
2319,"For the molecule CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C, return its lipophilicity score.",2.09,lipo
2320,"For the molecule CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)S(=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7, return its lipophilicity score.",0.64,lipo
2321,How lipophilic is CCc1cc(ccn1)C(=S)N?,1.52,lipo
2322,Provide the lipophilicity index for the compound Cc1cc(C)nc(N)c1.,0.85,lipo
2323,Report the predicted Lipo value for CN1CCC[C@H]1c2ccccn2.,0.44,lipo
2324,Report the predicted Lipo value for OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4.,1.85,lipo
2325,How lipophilic is Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3?,1.16,lipo
2326,"From the SMILES CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O, predict the Lipo property.",1.73,lipo
2327,Provide the lipophilicity index for the compound Nc1scc2C(=NN(C(=O)c12)c3ccc(F)cc3)C(=O)NC4CC4.,2.8,lipo
2328,How lipophilic is C[C@H](Nc1nc(Nc2ncc(C)s2)c(F)c(n1)N3CCOCC3)c4ncc(F)cn4?,3.27,lipo
2329,"From the SMILES CS(=O)(=O)Cc1cc(nc(n1)c2cnc3[nH]ccc3c2)N4CCOCC4, predict the Lipo property.",1.92,lipo
2330,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COc1cccc2sc(NC(=O)c3ccccc3)nc12,3.96,lipo
2331,How lipophilic is Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2)c1Cl?,2.83,lipo
2332,Predict the lipophilicity (Lipo) value for the molecule with SMILES: Clc1cccc(C(=O)N2CCN(CC2)c3ccccn3)c1Cl,2.98,lipo
2333,Report the predicted Lipo value for COc1ccccc1OCC(O)COC(=O)N.,0.36,lipo
2334,What is the logD/lipophilicity of Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(Oc4cccnc4)nc3?,3.1,lipo
2335,What is the predicted lipophilicity (Lipo) of Cc1cccc(NC(=O)c2ccc(c3ccccc3)c(c2)C#N)n1?,3.71,lipo
2336,Estimate the lipophilicity property of CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N.,2.1,lipo
2337,Report the predicted Lipo value for OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3.,0.67,lipo
2338,What is the predicted lipophilicity (Lipo) of CCOC(=O)c1ccccc1c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2?,2.43,lipo
2339,"Given the SMILES CN(c1ccnc(Nc2cc(CN3CCOCC3)cc(c2)N4CCOCC4)n1)c5cc(CO)ccc5C, compute its lipophilicity.",3.0,lipo
2340,How lipophilic is CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4?,3.1,lipo
2341,Report the predicted Lipo value for Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2.,0.47,lipo
2342,Estimate the lipophilicity property of C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23.,1.4,lipo
2343,What is the predicted lipophilicity (Lipo) of CC(C)N1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1?,1.62,lipo
2344,"For the molecule Cc1c(Oc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)C(F)(F)F, return its lipophilicity score.",2.28,lipo
2345,Predict the lipophilicity (Lipo) value for the molecule with SMILES: COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F,1.5,lipo
2346,"Given the SMILES OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2, compute its lipophilicity.",1.83,lipo
2347,What is the predicted lipophilicity (Lipo) of CN1CCN(CC1)c2ccc3ncc(C(=O)N)c(Nc4ccc(Cl)cc4Cl)c3c2?,3.23,lipo
2348,How favorable is hydration for CCCOC=O?,0.3441007568427267,freesolv
2349,What is the hydration free energy of CC(=O)C in water?,0.0007818906491953,freesolv
2350,What is the hydration free energy of CCc1cccnc1?,-0.2046892489666302,freesolv
2351,What is the hydration free energy of COCOC?,0.22706023427675,freesolv
2352,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: c1ccc(cc1)N,-0.4387702940985836,freesolv
2353,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: Cc1ccccc1N,-0.4491738961044481,freesolv
2354,"From the SMILES c1ccc2c(c1)cccn2, predict the FreeSolv value.",-0.4985910056323048,freesolv
2355,How favorable is hydration for c1ccc2c(c1)Oc3ccc(cc3O2)Cl?,0.1828449257518255,freesolv
2356,"From the SMILES CCCC(=O)CCC, predict the FreeSolv value.",0.2296611347782162,freesolv
2357,What is the hydration free energy of C(Cl)(Cl)(Cl)Cl?,1.0099312852180602,freesolv
2358,"For the molecule c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl, return its hydration free energy.",-3.284155442702548,freesolv
2359,"Given the SMILES c1ccnc(c1)Cl, compute its solvation free energy.",-0.1526712389373072,freesolv
2360,"From the SMILES C(CCl)CCl, predict the FreeSolv value.",0.4975538864292294,freesolv
2361,Estimate the FreeSolv value for CCCCC[N+](=O)[O-].,0.2556701397928777,freesolv
2362,Estimate the FreeSolv value for C1COCCO1.,-0.3269315725355391,freesolv
2363,"For the molecule C(Cl)Cl, return its hydration free energy.",0.6484061155142659,freesolv
2364,What is the hydration free energy of CN1CCCCC1 in water?,-0.0200253133625338,freesolv
2365,What is the hydration free energy of c1c(=O)[nH]c(=O)[nH]c1Cl in water?,-3.1281014126145794,freesolv
2366,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: C[C@H](C(F)(F)F)O,-0.1032541294094506,freesolv
2367,Estimate the FreeSolv value for C(=C(Cl)Cl)Cl.,0.8746844591418207,freesolv
2368,Estimate the FreeSolv value for CC(C)OC.,0.4663430804116356,freesolv
2369,Provide the solvation free energy for the compound CC(C)COC(=O)C(C)C.,0.5495718964585523,freesolv
2370,"From the SMILES CCCCCCCCC(=O)C, predict the FreeSolv value.",0.3805133638632528,freesolv
2371,"For the molecule Cc1ccc(cc1)C, return its hydration free energy.",0.7810520410890393,freesolv
2372,Estimate the FreeSolv value for Cc1c[nH]cn1.,-1.6820007337994016,freesolv
2373,What is the hydration free energy of CN(C)CCOC(c1ccccc1)c2ccccc2?,-1.44011698716305,freesolv
2374,What is the hydration free energy of c1c(cc(cc1Cl)Cl)Cl?,0.7862538420919717,freesolv
2375,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: CC(=O)Oc1ccccc1C(=O)O,-1.5961710172510188,freesolv
2376,"From the SMILES CC/C=C\C, predict the FreeSolv value.",1.3298420468983962,freesolv
2377,Provide the solvation free energy for the compound c1ccc(cc1)C(F)(F)F.,0.9241015686696774,freesolv
2378,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: C=C(Cl)Cl,1.0541465937429846,freesolv
2379,Report the predicted FreeSolv property for C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl.,-1.3542872706146671,freesolv
2380,Estimate the FreeSolv value for Cc1cccc(c1C)C.,0.6744151205289274,freesolv
2381,Provide the solvation free energy for the compound CCSC.,0.598989005986409,freesolv
2382,"From the SMILES c1ccc(c(c1)O)F, predict the FreeSolv value.",-0.3867522840692606,freesolv
2383,Provide the solvation free energy for the compound CCCCCCBr.,1.0359402902327215,freesolv
2384,What is the hydration free energy of c1ccc2c(c1)Cc3ccccc3C2?,0.0059836916521276,freesolv
2385,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: CCCCC#C,1.0645501957488492,freesolv
2386,"From the SMILES C(C(F)(F)F)Cl, predict the FreeSolv value.",1.004729484215128,freesolv
2387,Provide the solvation free energy for the compound CC(C)CO[N+](=O)[O-].,0.5001547869306955,freesolv
2388,How favorable is hydration for c1ccc2cc(ccc2c1)O?,-1.120206225482714,freesolv
2389,"For the molecule CCCC(C)(C)C, return its hydration free energy.",1.7381834256285815,freesolv
2390,Estimate the FreeSolv value for CCC(=O)Nc1ccc(c(c1)Cl)Cl.,-1.034376508934331,freesolv
2391,"For the molecule CCC, return its hydration free energy.",1.5093041814995602,freesolv
2392,"From the SMILES CCCc1ccccc1, predict the FreeSolv value.",0.8512763546286254,freesolv
2393,What is the hydration free energy of c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N in water?,-1.4661259921777114,freesolv
2394,Estimate the FreeSolv value for CCc1ccccc1C.,0.7680475385817086,freesolv
2395,"For the molecule Cc1cc2ccccc2cc1C, return its hydration free energy.",0.2660737417987423,freesolv
2396,"Given the SMILES C(C(CO)O)O, compute its solvation free energy.",-2.503885292262704,freesolv
2397,Report the predicted FreeSolv property for S.,0.8070610461037009,freesolv
2398,What is the hydration free energy of c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO in water?,-2.706755531377064,freesolv
2399,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-0.8809233793478286,freesolv
2400,"Given the SMILES C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O, compute its solvation free energy.",-5.635369496027945,freesolv
2401,"For the molecule CCCc1ccc(cc1)O, return its hydration free energy.",-0.3659450800575314,freesolv
2402,Provide the solvation free energy for the compound CC#C.,0.864280857135956,freesolv
2403,Provide the solvation free energy for the compound c1cc(ccc1C#N)O.,-1.6559917287847403,freesolv
2404,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: C[C@H](CC(C)C)O,0.0189881941594583,freesolv
2405,Provide the solvation free energy for the compound c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl.,0.2140557317694193,freesolv
2406,Report the predicted FreeSolv property for [C@@H](C(F)(F)F)(Cl)Br.,0.9605141756902036,freesolv
2407,"Given the SMILES c1cc(ccc1Br)Br, compute its solvation free energy.",0.3909169658691174,freesolv
2408,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: CC(C)C(C)C,1.5977347985494093,freesolv
2409,Predict the hydration free energy (FreeSolv) for the molecule with SMILES: COc1cccc(c1)O,-1.0031657029167371,freesolv
2410,Estimate the FreeSolv value for c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl.,0.4793475829189663,freesolv
2411,"From the SMILES c1cnccc1C=O, predict the FreeSolv value.",-0.8315062698199717,freesolv
2412,"Given the SMILES CCc1ccccc1, compute its solvation free energy.",0.7836529415905055,freesolv
2413,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *N1C(=O)C2=C(C=C(C(OC3=CC=CC=C3)=C2)C2=C(OC3=CC=CC=C3)C=C3C(=O)N(C(=O)C3=C2)C2=CC=C(CC3=CC=C(*)C=C3)C=C2)C1=O.",3.36,o2_permeability
2414,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: FC(F)(F)C(C1CC=C(*)C=C1)(C1=CC=C(C=C1)C1=NN=C(*)O1)C(F)(F)F.,20.0,o2_permeability
2415,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC(=O)OC(*)C*.",0.488,o2_permeability
2416,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *C(=O)C1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(C=C1)C(=O)C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=CC(=C2)C(=O)C2=CC=C(OC3=CC=C(*)C=C3)C=C2)C=C1.,0.27,o2_permeability
2417,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC(C)(C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(O*)C=C2)C=C1)C1=CC(*)=CC=C1.",0.39,o2_permeability
2418,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *CCSS*.,0.288,o2_permeability
2419,"Given the polymer SMILES C[Si](C)(C)CC1=CC=C(C=C1)C(*)=C(*)C1=CC=CC=C1, predict its oxygen permeability expressed in Barrer.",140.0,o2_permeability
2420,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CC(CCNC(=O)C1=CC=C(C=C1)C(*)=O)CC(C)(C)CN*.,0.092,o2_permeability
2421,What is the O₂ permeability (Barrer) of the polymer FC(F)(F)C1=CC(=CC=C1OC1=CC=C(C=C1)N1C(=O)C2=C(C=C(C=C2)C(C2=CC=C3C(=O)N(*)C(=O)C3=C2)(C(F)(F)F)C(F)(F)F)C1=O)C1=CC=C(C=C1)C1=CC(=C(OC2=CC=C(*)C=C2)C=C1)C(F)(F)F?,15.17,o2_permeability
2422,What is the O₂ permeability (Barrer) of the polymer *CC(*)OC1CC2CCC1C2?,3.55,o2_permeability
2423,Predict the oxygen permeability of the polymer CC1(C)C2=CC(=CC=C2C2=C1C=C(Br)C=C2)C(*)=C(*)C1=CC=CC=C1. Output a single numeric value in Barrer.,2000.0,o2_permeability
2424,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer CCCCCCCC[Si](C)(C)C1=CC=C(C=C1)C(*)=C(*)C1=CC=C(CCCC)C=C1.",25.0,o2_permeability
2425,"Given the polymer SMILES COC1=CC=C(C=C1)N(C1=CC=C(OC)C=C1)C1=CC=C(C=C1)N(C1=CC=C(*)C=C1)C1=CC=C(C=C1)N1C(=O)C2=C(C=C(C=C2)C(C2=CC=C3C(=O)N(*)C(=O)C3=C2)(C(F)(F)F)C(F)(F)F)C1=O, predict its oxygen permeability expressed in Barrer.",2.94,o2_permeability
2426,Predict the oxygen permeability of the polymer CC1(C)CC(C)(C)C2=CC(=CC=C12)C(*)=C(*)C1=CC=C(Br)C=C1. Output a single numeric value in Barrer.,11400.0,o2_permeability
2427,Predict the oxygen permeability of the polymer [H]C1=CC(=CC(=C1)C(=O)OC1=C(C)C=C(C=C1[H])C(C)(C)C1=CC([H])=C(O*)C(C)=C1)C(*)=O. Output a single numeric value in Barrer.,0.4,o2_permeability
2428,Estimate the oxygen permeability of FC(F)(F)C(C1=CC2C(C=C1)C(=O)N(*)C2=O)(C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC2=CC=C(*)C=C2)=C1)C(F)(F)F in Barrer units.,0.49,o2_permeability
2429,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CCC(C)OC(=O)C(*)C(*)C(=O)OC(C)C.,12.0,o2_permeability
2430,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer FC(F)(F)C(C1=CC2=C(C=C1)C(=O)N(*)C2=O)(C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=CC(OC2=CC(*)=CC=C2)=C1)C(F)(F)F.",0.68,o2_permeability
2431,Estimate the oxygen permeability of [H]C1=CC2=C(C=C1)C1=CC=C(C=C1C2(C)C)C(*)=C(*)C1=CC(F)=CC=C1 in Barrer units.,5900.0,o2_permeability
2432,"Given the polymer SMILES FC(F)(F)C(C1=CC=C(OC(=O)C2=CC3=C(C=C2)C(=O)N(*)C3=O)C=C1)(C1=CC=C(OC(=O)C2=CC=C3C(=O)N(C(=O)C3=C2)C2=CC=C(C=C2)C2=CC=C(*)C=C2)C=C1)C(F)(F)F, predict its oxygen permeability expressed in Barrer.",0.348,o2_permeability
2433,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *N1C(=O)C2=C(C=C(SC3=CC=C4C(=O)N(C(=O)C4=C3)C3=CC=C(CC4=CC=C(*)C=C4)C=C3)C=C2)C1=O.,0.246,o2_permeability
2434,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer *C(=C(*)C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2)C1=CC=CC=C1.",1300.0,o2_permeability
2435,Return the oxygen permeability (Barrer) for the polymer represented by CC(C)OC(=O)C(*)C(*)C(=O)OC1CCCCC1.,8.0,o2_permeability
2436,Predict the oxygen permeability value (Barrer) for the polymer with SMILES *C(=O)C1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(C=C1)C(=O)C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C(=O)C2=CC=C(OC3=CC=C(*)C=C3)C=C2)C=C1.,0.51,o2_permeability
2437,Estimate the oxygen permeability of CCOC1=C(N*)C=CC(*)=C1 in Barrer units.,0.62,o2_permeability
2438,Return the oxygen permeability (Barrer) for the polymer represented by CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(*)=C(*)C1=CC=CC=C1.,3900.0,o2_permeability
2439,Estimate the oxygen permeability of FC(F)(F)C(C1=CC=C(OC2=CC(=CC=C2)N2C(=O)C3=CC4C(C=C3C2=O)C(=O)N(*)C4=O)C=C1)(C1=CC=C(OC2=CC=CC(*)=C2)C=C1)C(F)(F)F in Barrer units.,1.4,o2_permeability
2440,Return the oxygen permeability (Barrer) for the polymer represented by CC(C)[Si](C)(C)C(\*)=C(\C)*.,460.0,o2_permeability
2441,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer C\C(*)=C(/*)C1=CC=C(C=C1)[Si](C)(C)C.",240.0,o2_permeability
2442,What is the O₂ permeability (Barrer) of the polymer CC(C)(C1=CC=C(O*)C=C1)C1=CC=C(OC2=C(F)C(F)=C(COC(C3CCCC(C3)C(OCC3=C(F)C(F)=C(*)C(F)=C3F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)=C2F)C=C1?,2.1,o2_permeability
2443,Predict the oxygen permeability of the polymer CC(C)(C)OC(=O)C(C)(*)C*. Output a single numeric value in Barrer.,4.53,o2_permeability
2444,Return the oxygen permeability (Barrer) for the polymer represented by BrC1=CC(*)=CC=C1CC1=C(Br)C=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C1=CC2=C(C=C1)C(=O)N(*)C2=O.,0.0923,o2_permeability
2445,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC1(C)CC(C)(C2=C1C=C(Br)C(*)=C2)C1=CC=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(=O)C1=CC2C(C=C1)C(=O)N(*)C2=O.",3.6,o2_permeability
2446,Return the oxygen permeability (Barrer) for the polymer represented by FC(F)(F)C(C1=CC=C(*)C=C1)(C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=CC=C2C2=C(C=CC=C2)C(=O)C2=CC=C(O*)C=C2)C=C1)C(F)(F)F.,0.99,o2_permeability
2447,Predict the oxygen permeability value (Barrer) for the polymer with SMILES CC(C)(C1=CC=C(O*)C=C1)C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=C(*)C=C2)C=C1.,1.0,o2_permeability
2448,What is the O₂ permeability (Barrer) of the polymer FC(F)(F)C(C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(*)C=C1)(C1=CC2=C(C=C1)C(=O)N(*)C2=O)C(F)(F)F?,2.1,o2_permeability
2449,Estimate the oxygen permeability of CC1(C)CC2(CC(C)(C)C3=C2C=C2N=C4C=C(*)C(*)=CC4=NC2=C3)C2=CC3=C(C=C12)N=C1C=C2OC4=CC5=C(C=C4OC2=CC1=N3)C1(CC(C)(C)C2=C1C=C(O*)C(O*)=C2)CC5(C)C in Barrer units.,190.0,o2_permeability
2450,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *N1C(=O)C2=C(C=C(C=C2)C(=O)C2=CC=C3C(=O)N(C(=O)C3=C2)C2=CC(*)=CC=C2)C1=O.,0.112,o2_permeability
2451,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer *OC(=O)OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(*)C=C1.",0.6,o2_permeability
2452,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: C[Si](C)(C1=CC=C2C(=O)N(*)C(=O)C2=C1)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(*)C=C1.,0.6,o2_permeability
2453,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer FC(F)(*)C1(F)OC(F)(F)C(F)(F)C1(F)C(F)(F)*.",16.0,o2_permeability
2454,"Given the polymer SMILES FC1=C(F)C(COC(C2CCCC(C2)C(OCC2=C(F)C(F)=C(OC3=CC=C(CC4=CC=C(O*)C=C4)C=C3)C(F)=C2F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)=C(F)C(F)=C1*, predict its oxygen permeability expressed in Barrer.",2.3,o2_permeability
2455,Predict the oxygen permeability of the polymer *OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(OC(=O)C2=CC=CC(=C2)C(*)=O)C=C1. Output a single numeric value in Barrer.,2.05,o2_permeability
2456,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer ClC1=CC(*)=CC=C1CC1=C(Cl)C=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C1=CC2=C(C=C1)C(=O)N(*)C2=O.",0.0957,o2_permeability
2457,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer FC(F)(F)C(*)(C1=CC2=C(C=C1)C(=O)N1C3=C(C=C(OC4=CC5=C(C=C4)N=C4N5C(=O)C5=C4C=CC(*)=C5)C=C3)N=C21)C(F)(F)F.",5.04,o2_permeability
2458,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer FC(F)(F)C(C1=CC=C(OC2=CC=CC(*)=C2)C=C1)(C1=CC=C(OC2=CC=CC(=C2)N2C(=O)C3=CC=C(C=C3C2=O)C(C2=CC3C(C=C2)C(=O)N(*)C3=O)(C(F)(F)F)C(F)(F)F)C=C1)C(F)(F)F.",1.35,o2_permeability
2459,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: C[Si](C)(C)C1=CC=C(OP(*)(OC2=CC=CC=C2)=NP(OC2=CC=C(Br)C=C2)(OC2=CC=C(C=C2)[Si](C)(C)C)=N*)C=C1.,30.7,o2_permeability
2460,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC1=CC(=CC=C1*)C1=CC=C(N2C(=O)C3=CC=C(C=C3C2=O)[Si](C)(C)C2=CC=C3C(=O)N(*)C(=O)C3=C2)C(C)=C1.",0.663,o2_permeability
2461,What is the O₂ permeability (Barrer) of the polymer CC1(C)CC(C)(C)C2=CC(=CC=C12)C(*)=C(*)C1=CC=C(F)C=C1?,17900.0,o2_permeability
2462,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC1=C(C)C(N2C(=O)C3=CC4=C(OC5=CC6=C(C=C5O4)C(C)(C)CC64CC(C)(C)C5=CC6=C(OC7=CC8=C(C=C7O6)C(=O)N(*)C8=O)C=C45)C=C3C2=O)=C(C)C(C)=C1*.",150.0,o2_permeability
2463,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: FC(F)(F)C(C1=CC=C(O*)C=C1)(C1=CC=C(OC(=O)C2=CC=CC(=C2)C(*)=O)C=C1)C(F)(F)F.,4.2,o2_permeability
2464,Return the oxygen permeability (Barrer) for the polymer represented by FC(F)(F)C(C1=CC2C(C=C1)C(=O)N(*)C2=O)(C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC(OC2=CC=CC(*)=C2)=CC=C1)C(F)(F)F.,0.68,o2_permeability
2465,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *CC(*)OC1C2CC3CC(C2)CC1C3.",6.01,o2_permeability
2466,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer OC1=CC(=CC=C1*)C1=CC(O)=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C1=CC2=C(C=C1)C(=O)N(*)C2=O.",0.0096,o2_permeability
2467,"Given the polymer SMILES CCC(C)OP(*)(OC(C)CC)=N*, predict its oxygen permeability expressed in Barrer.",40.7,o2_permeability
2468,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer CC(C)(C1=CC2N=C(*)OC2C=C1)C1=CC=C2OC(=NC2=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(*)C=C1.",0.78,o2_permeability
2469,"Given the polymer SMILES ClC1=CC(C*)=C(Cl)C=C1C*, predict its oxygen permeability expressed in Barrer.",0.181,o2_permeability
2470,"Given the polymer SMILES *N1C(=O)C2=C(C=C(C=C2)C(=O)C2=CC=C3C(=O)N(C(=O)C3=C2)C2=CC=C(OC3=CC=C(*)C=C3)C=C2)C1=O, predict its oxygen permeability expressed in Barrer.",0.17,o2_permeability
2471,Estimate the oxygen permeability of CC1=CC(=C(C)C(C)=C1*)C1=C(C)C(C)=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(O*)C=C2)C(C)=C1 in Barrer units.,6.0,o2_permeability
2472,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *C1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(*)C=C1.",11.0,o2_permeability
2473,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *N1C(=O)C2=C(C=C3SC4=C(SC3=C2)C=C2C(=O)N(C(=O)C2=C4)C2=CC=C(OC3=CC=C(*)C=C3)C=C2)C1=O.",0.74,o2_permeability
2474,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC(C)(C)[Si](C)(C)OC1=CC(=CC=C1)C(*)=C(*)C1=CC=C(C=C1)[Si](C)(C)C.",810.0,o2_permeability
2475,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC(C)CC(C)OC(=O)C(*)C(*)C(=O)OC(C)(C)C.",49.0,o2_permeability
2476,Predict the oxygen permeability of the polymer FC(F)(F)C(C1=CC2=C(C=C1)C(=O)N(*)C2=O)(C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(SC2=CC=C(SC3=CC=C(SC4=CC=C(*)C=C4)C=C3)C=C2)C=C1)C(F)(F)F. Output a single numeric value in Barrer.,1.72,o2_permeability
2477,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)C2=CC(=CC(=C2)C2=CC=CC=C2)C(*)=O)C=C1.",0.75,o2_permeability
2478,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *OC1=CC=C(C(=O)C2=CC=C(OC3=CC=C(C=C3)C3(C4C=CC=CC4C4C=CC=CC34)C3=CC=C(*)C=C3)C=C2)C2=C1C=CC=C2.,1.42,o2_permeability
2479,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer FC(F)(F)C(C1=CC=C(*)C=C1)(C1=CC=C(C=C1)N1C(=O)C2=C(C=C(C=C2)C(C2=CC=C3C(=O)N(*)C(=O)C3=C2)(C(F)(F)F)C(F)(F)F)C1=O)C(F)(F)F.",16.0,o2_permeability
2480,Estimate the oxygen permeability of FC(F)(F)C(C1=CC=C(*)C=C1)(C1=CC=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(=O)C1=CC2C(C=C1)C(=O)N(*)C2=O)C(F)(F)F in Barrer units.,1.9,o2_permeability
2481,Return the oxygen permeability (Barrer) for the polymer represented by *N1C(=O)C2=C(C=C3C(=O)N(C(=O)C3=C2)C2=CC=CC(OC3=CC(*)=CC=C3)=C2)C1=O.,0.13,o2_permeability
2482,Return the oxygen permeability (Barrer) for the polymer represented by CC(C)(C)COP(*)(OCC(C)(C)C)=N*.,15.4,o2_permeability
2483,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(OC2=CC=C(C=C2)N2C(=O)C3=C(C=C(C=C3)C3=NC4=C(C=C(CC5=CC=C6N=C(*)OC(=O)C6=C5)C=C4)C(=O)O3)C2=O)C=C1.,0.082,o2_permeability
2484,What is the O₂ permeability (Barrer) of the polymer CCC1=CC(C*)=CC=C1C*?,0.5,o2_permeability
2485,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer C[Si](C)(C1=CC=CC=C1)C1=CC=C(OP(*)(OC2=CC=CC=C2)=NP(OC2=CC=C(Br)C=C2)(OC2=CC=C(C=C2)[Si](C)(C)C2=CC=CC=C2)=N*)C=C1.",7.8,o2_permeability
2486,Return the oxygen permeability (Barrer) for the polymer represented by FC(F)(F)C(C1=CC=C(*)C=C1)(C1=CC=C(C=C1)N1C(=O)C2=C(C=C3C(=O)N(*)C(=O)C3=C2)C1=O)C(F)(F)F.,7.1,o2_permeability
2487,What is the O₂ permeability (Barrer) of the polymer *C1=CC(C(=O)C2=CC=CC=C2)=C(*)C=C1?,2.99,o2_permeability
2488,Predict the oxygen permeability value (Barrer) for the polymer with SMILES CC(C)(C1=CC=C(OC2=CC3=C(C=C2)C(=O)N(C3=O)C2=CC=C(C=C2)C2=CC(=C(OC3=CC4=C(C=C3)C(C)(C)CC43CC(C)(C)C4=C3C=C(OC3=CC=C(C=C3C(F)(F)F)C3=CC=C(*)C=C3)C=C4)C=C2)C(F)(F)F)C=C1)C1=CC=C(OC2=CC=C3C(=O)N(*)C(=O)C3=C2)C=C1.,9.92,o2_permeability
2489,Predict the oxygen permeability of the polymer BrC1=C(C=CC(*)=C1)C1=NC2=C(N1)C=CC(=C2)C1=CC2=C(NC(*)=N2)C=C1. Output a single numeric value in Barrer.,0.006,o2_permeability
2490,Predict the oxygen permeability value (Barrer) for the polymer with SMILES FC(F)(F)C1=CC(=CC=C1)C1=CC(O*)=CC=C1OC1=CC=CC(*)=C1C#N.,0.87,o2_permeability
2491,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC(C)(C)C1=CC(OC2=CC=C(C=C2)C(=O)C2=CC=C(*)C=C2)=CC=C1O*.",1.39,o2_permeability
2492,Estimate the oxygen permeability of CC(C)(C1=CC=C(O*)C=C1)C1=CC=C(OC(=O)C2=CC=CC(=C2)C(=O)OC2=CC(C3=CC(*)=CC4=C3C=CC=C4)=C3C=CC=CC3=C2)C=C1 in Barrer units.,0.93,o2_permeability
2493,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *CCCC=C*.",310.0,o2_permeability
2494,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer *OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)C2(C3=C(C=CC=C3)C3=C2C=CC=C3)C2=CC=C(*)C=C2)C=C1.",2.76,o2_permeability
2495,Estimate the oxygen permeability of *C(=O)N1C(*)=NC2=C1C=C1N3C(=NC1=C2)C1=CC=C(*)C2=C1C(=CC=C2*)C3=O in Barrer units.,0.021,o2_permeability
2496,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CC(C)(C)C1=CC=C(OC2=CC3=C(C=C2C2=C(OC4=CC=C(C=C4)C(C)(C)C)C=C4C(=O)N(C(=O)C4=C2)C2=CC=C(OC4=CC=C(*)C=C4)C=C2)C(=O)N(*)C3=O)C=C1.,11.3,o2_permeability
2497,Return the oxygen permeability (Barrer) for the polymer represented by C[Si](C)(*)C1=CC(=CC=C1)[Si](C)(C)*.,75.6,o2_permeability
2498,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC1=CC(=CC(C)=C1N*)C(C)(C)C1=CC(C)=C(NC(=O)C2=CC=C(OC3=C(C=C(OC4=CC=C(C=C4)C(*)=O)C(=C3)C(C)(C)C)C(C)(C)C)C=C2)C(C)=C1.",9.38,o2_permeability
2499,Predict the oxygen permeability value (Barrer) for the polymer with SMILES O=C1C2C(CC(C=*)C2C(=O)N1C1=CC=CC=C1)C=*.,1.44,o2_permeability
2500,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer FC(F)(F)C(C1=CC=C(*)C=C1)(C1=CC=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(=O)C1=CC=C2C(=O)N(*)C(=O)C2=C1)C(F)(F)F.",2.5,o2_permeability
2501,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer FC(F)(F)C(C1=CC2=C(C=C1)C(=O)N(*)\C2=N/*)(C1=CC=C2C(=C1)C(=O)N1C3=CC=CC(OC4=CC=C(*)C(*)=C4)=C3N=C21)C(F)(F)F.",7.9,o2_permeability
2502,Estimate the oxygen permeability of CC(C)(*)C* in Barrer units.,2.89,o2_permeability
2503,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CC(C)(C1=CC(=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(O*)C=C2)C=C1)C(O)(C(F)(F)F)C(F)(F)F)C1=CC=C(*)C(=C1)C(O)(C(F)(F)F)C(F)(F)F.,1.5,o2_permeability
2504,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: FC(F)(F)C(C1=CC2=C(C=C1)C(=O)N(C2=O)C1=CC=C(C=C1)N(C1=CC=C(*)C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=C2C(=O)N(*)C(=O)C2=C1)C(F)(F)F.,1.97,o2_permeability
2505,"Given the polymer SMILES FC(F)(*)C*, predict its oxygen permeability expressed in Barrer.",0.0826,o2_permeability
2506,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC(C)C12C3=C(C=CC=C3)C(C(C)C)(C3=C1C=C(*)C(*)=C3)C1=C2C=C2OC3=C(OC2=C1)C=C1N=C(*)C(*)=NC1=C3.",61.0,o2_permeability
2507,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC1=C(C)C(N2C(=O)C3=C(C=C(C=C3)C(C3=CC=C4C(=O)N(*)C(=O)C4=C3)(C(F)(F)F)C(F)(F)F)C2=O)=C(C)C(C)=C1*.",87.0,o2_permeability
2508,Estimate the oxygen permeability of CC1=CC(CC2=CC(C)=C(C=C2)N2C(=O)C3=CC=C(C=C3C2=O)C2=CC3=C(C=C2)C(=O)N(*)C3=O)=CC=C1* in Barrer units.,0.369,o2_permeability
2509,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer OC(=O)C1C=CC=CC1C(C1=CC=C(O*)C=C1)C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=C(*)C=C2)C=C1.",0.489,o2_permeability
2510,Predict the oxygen permeability of the polymer [H]C1=CC=C(C=C1)N(C1=CC=C(*)C=C1)C1=CC=C(C=C1)N1C(=O)C2=C(C=C(C=C2)C(C2=CC=C3C(=O)N(*)C(=O)C3=C2)(C(F)(F)F)C(F)(F)F)C1=O. Output a single numeric value in Barrer.,0.69,o2_permeability
2511,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer *OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(OC2=CC=C(OC3=CC=C(*)C=C3)C=C2)C=C1.",1.1,o2_permeability
2512,Estimate the oxygen permeability of CC1(C)CC(C)(C2=C1C=CC(OC1=CC=C(C=C1C(F)(F)F)C1=CC=C(*)C=C1)=C2)C1=CC=C(OC2=CC=C(C=C2C(F)(F)F)C2=CC=C(C=C2)N2C(=O)C3=C(C=C4C(=O)N(*)C(=O)C4=C3)C2=O)C=C1 in Barrer units.,12.22,o2_permeability
2513,Return the oxygen permeability (Barrer) for the polymer represented by CC(C)(C)C1=CC=C(C=C1)C(*)=C(*)C1=CC=C(O)C=C1.,82.0,o2_permeability
2514,Predict the oxygen permeability value (Barrer) for the polymer with SMILES CC1(C)CC(C)(C2=CC=C(C=C12)C(=O)C1=CC=C(OC2=CC=C(C=C2)N2C(=C)C3=CC=C(C=C3C2=C)C(=O)C2=CC3C(C=C2)C(=O)N(C3=O)C2=CC=C(O*)C=C2)C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(*)C=C1.,1.03,o2_permeability
2515,Return the oxygen permeability (Barrer) for the polymer represented by FC(F)(F)C(C1=CC2N=C(*)OC2C=C1)(C1=CC=C2OC(=NC2=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(*)C=C1)C(F)(F)F.,3.3,o2_permeability
2516,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer FC1=CC(*)=CC=C1CC1=C(F)C=C(C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C1=CC2=C(C=C1)C(=O)N(*)C2=O.",0.143,o2_permeability
2517,Return the oxygen permeability (Barrer) for the polymer represented by CC1=C(C=C(*)C=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(C1=CC2C(C=C1)C(=O)N(*)C2=O)(C(F)(F)F)C(F)(F)F.,7.44,o2_permeability
2518,Predict the oxygen permeability of the polymer CC1(C)CC2(CC(C)(C)C3=C2C=C2OC4=C(OC2=C3)C=C2C(=O)N(C(=O)C2=C4)C2=CC=CC3=C2C=CC=C3*)C2=C1C=C1OC3=C(OC1=C2)C=C1C(=O)N(*)C(=O)C1=C3. Output a single numeric value in Barrer.,77.0,o2_permeability
2519,Predict the oxygen permeability of the polymer *N1C(=O)C2C=CC(=CC2C1=O)C1=CC=C2C(=O)N(C(=O)C2=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(*)C=C1. Output a single numeric value in Barrer.,1.19,o2_permeability
2520,Return the oxygen permeability (Barrer) for the polymer represented by C[Si](C)(CCCC(F)(F)F)C1=CC=C(C=C1)C(*)C*.,38.1,o2_permeability
2521,Return the oxygen permeability (Barrer) for the polymer represented by [H]N1C2C=CC(*)=CC2C2=C1C=CC(=C2)N1C(=O)C2=CC=C(C=C2C1=O)C(C1=CC2=C(C=C1)C(=O)N(*)C2=O)(C(F)(F)F)C(F)(F)F.,4.49,o2_permeability
2522,What is the O₂ permeability (Barrer) of the polymer CC(C)C1=CC(CC2=CC(C(C)C)=C(NC(=O)C3=CC=C(OC4=C(C=C(OC5=CC=C(C=C5)C(*)=O)C(=C4)C(C)(C)C)C(C)(C)C)C=C3)C(C)=C2)=CC(C)=C1N*?,6.47,o2_permeability
2523,Estimate the oxygen permeability of *OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(OC2=CC3=CC(*)=CC=C3C=C2)C=C1 in Barrer units.,0.5,o2_permeability
2524,Return the oxygen permeability (Barrer) for the polymer represented by FC(F)(F)C1=CC(=CC=C1OC1=CC=C(C=C1)N1C(=O)C2=C(C=C(C=C2)C(C2=CC=C3C(=O)N(*)C(=O)C3=C2)(C(F)(F)F)C(F)(F)F)C1=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC(=C(OC2=CC=C(*)C=C2)C=C1)C(F)(F)F.,17.08,o2_permeability
2525,Return the oxygen permeability (Barrer) for the polymer represented by [H]C1=CC=C(C=C1)C(*)=C(*)C1=CC=C(C=C1)[Si](C)(C)CCCCCCCC.,34.0,o2_permeability
2526,Predict the oxygen permeability of the polymer CC(C)(C)[Si](C)(C)OC1=CC=CC(=C1)C(*)=C*. Output a single numeric value in Barrer.,17.0,o2_permeability
2527,Estimate the oxygen permeability of BrC1=CC=C(OP(*)(OC2=CC=C(Br)C=C2)=N*)C=C1 in Barrer units.,0.91,o2_permeability
2528,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC1(C)CC(C)(C2C=CC(=CC12)C(=O)NC1=CC=CC(N*)=C1)C1=CC=C(C=C1)C(*)=O.",1.16,o2_permeability
2529,Predict the oxygen permeability of the polymer *NC1=CC=C(C=C1)C(=O)C1=CC=C(NC(=O)C2=CC=CC(=C2)C(*)=O)C=C1. Output a single numeric value in Barrer.,0.069,o2_permeability
2530,Return the oxygen permeability (Barrer) for the polymer represented by FC(F)(F)C(C1=CC=C(OC2=CC=C(*)C=C2)C=C1)(C1=CC=C(OC2=CC=C(C=C2)N2C(=O)C3=CC=C(C=C3C2=O)C(C2=CC=C3C(=O)N(*)C(=O)C3=C2)(C(F)(F)F)C(F)(F)F)C=C1)C(F)(F)F.,5.13,o2_permeability
2531,What is the O₂ permeability (Barrer) of the polymer *CC(*)OCC1=CC=CC=C1?,2.33,o2_permeability
2532,Predict the oxygen permeability of the polymer C[Si](C)(*)C1=CC=C(C=C1)[Si](C)(C)*. Output a single numeric value in Barrer.,14.1,o2_permeability
2533,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC1=CC(=C(C)C=C1O*)C1(OC(=O)C2C=CC=CC12)C1=C(C)C=C(OC2=CC=C(C=C2)C(=O)C2=CC=C(*)C=C2)C(C)=C1.",1.55,o2_permeability
2534,Predict the oxygen permeability value (Barrer) for the polymer with SMILES C[Si](C)(C)C1=CC=C(C=C1)C(*)=C(*)C1=CC=C2CCCC2=C1.,450.0,o2_permeability
2535,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: [H]C1=CC(=CC(=C1)C(=O)OC1=C(C)C=C(C=C1C)C(C)(C)C1=CC(C)=C(O*)C(C)=C1)C(*)=O.,3.26,o2_permeability
2536,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CCCCCCCCCCCCCCOC(=O)C(*)C*.",57.1,o2_permeability
2537,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer FC(F)(F)C(C1=CC(*)=CC=C1)(C1=CC=CC(=C1)N1C(=O)C2=CC=C(C=C2C1=O)C(=O)C1=CC2C(C=C1)C(=O)N(*)C2=O)C(F)(F)F.",0.39,o2_permeability
2538,Return the oxygen permeability (Barrer) for the polymer represented by CC1=CC(*)=C(C(=O)C2=CC=C(Cl)C=C2)C(C)=C1O*.,8.6,o2_permeability
2539,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC(C)C1=CC(=C(C)C=C1O*)C1(OC(=O)C2=C1C=CC=C2)C1=CC(C(C)C)=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(*)C=C2)C=C1C.",4.85,o2_permeability
2540,"Given the polymer SMILES CCN1C2C=CC(*)=CC2C2=C1C=CC(=C2)N1C(=O)C2=CC=C(C=C2C1=O)C(C1=CC2=C(C=C1)C(=O)N(*)C2=O)(C(F)(F)F)C(F)(F)F, predict its oxygen permeability expressed in Barrer.",9.12,o2_permeability
2541,Return the oxygen permeability (Barrer) for the polymer represented by ClC1=CC(CC2=CC(Cl)=C(C=C2)N2C(=O)C3=CC=C(C=C3C2=O)C2=CC3=C(C=C2)C(=O)N(*)C3=O)=CC=C1*.,0.26,o2_permeability
2542,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer C\C(C*)=C(\C)C*.",2.1,o2_permeability
2543,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer CC1=C(O*)C(Br)=CC(=C1)C1(C2C=CC=CC2C2C=CC=CC12)C1=CC(C)=C(OC(=O)C2=CC(=CC(=C2)C(*)=O)C(C)(C)C)C(Br)=C1.",15.4,o2_permeability
2544,Predict the oxygen permeability value (Barrer) for the polymer with SMILES CCOCCOCCOCCOC(=O)C(C)(*)C*.,3.9,o2_permeability
2545,What is the O₂ permeability (Barrer) of the polymer CC1=CC(=CC(OC2=CC3=C(C=C2)C(=O)N(C3=O)C2=C(C)C(C)=C(*)C(C)=C2C)=C1OC1=CC=C2C(=O)N(*)C(=O)C2=C1)C(C)(C)C?,13.0,o2_permeability
2546,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer *N1C(=O)C2=C(C=C(OC3=CC=C4C(=O)N(C(=O)C4=C3)C3=CC=C(CC4=CC=C(*)C=C4)C=C3)C=C2)C1=O.",0.261,o2_permeability
2547,Predict the oxygen permeability value (Barrer) for the polymer with SMILES *N1C(=O)C2=CC=C(OC3=CC=C(OC4=CC5=C(C=C4)C(=O)N(C5=O)C4=CC=CC(*)=C4)C=C3)C=C2C1=O.,0.149,o2_permeability
2548,Predict the oxygen permeability of the polymer FC(F)(F)C(C1=CC=C(*)C=C1)(C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=CC(=C2)C2=CC=CC(=C2)C(=O)C2=CC=C(O*)C=C2)C=C1)C(F)(F)F. Output a single numeric value in Barrer.,0.61,o2_permeability
2549,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer O=C1C2C(CC(C=*)C2C(=O)N1C12CC3CC(CC(C3)C1)C2)C=*.",1.59,o2_permeability
2550,What is the O₂ permeability (Barrer) of the polymer [H]C1=CC2=C(C=C1)C1=CC=C(C=C1C2(C)C)C(*)=C(*)C1=CC=C(F)C=C1?,6200.0,o2_permeability
2551,"Given the polymer SMILES C[Si](C)(*)CCCCCCCC[Si](C)(C)*, predict its oxygen permeability expressed in Barrer.",188.0,o2_permeability
2552,Estimate the oxygen permeability of *OC1=CC=C(C=C1)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(*)C=C2)C=C1 in Barrer units.,1.3,o2_permeability
2553,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CP(*)(=N*)C1=CC=CC=C1.,1.8,o2_permeability
2554,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *C1=CC2C(C=C1)C(=O)N(C2=O)C1=CC=C(OC2=CC=C(C=C2)N2C(=O)C3=CC=C(*)C=C3C2=O)C=C1.,0.72,o2_permeability
2555,"Given the polymer SMILES CC1(C)CC2(CC(C)(C)C3=C2C=C(OC2=C(C=C(C=C2)C2=CC=C(C=C2)N2C(=O)C4=C(C=C(OC5=CC=C6C(=O)N(*)C(=O)C6=C5)C=C4)C2=O)C(F)(F)F)C=C3)C2=C1C=CC(OC1=CC=C(C=C1C(F)(F)F)C1=CC=C(*)C=C1)=C2, predict its oxygen permeability expressed in Barrer.",13.07,o2_permeability
2556,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer CC1=CC(=CC=C1O*)C1(OC(=O)C2C=CC=CC12)C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=C(*)C=C2)C(C)=C1.",0.87,o2_permeability
2557,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC1=CC=C(C=C1)C(*)=C(*)C1=CC=C2C(=C1)C(C)(C)CC2(C)C.",5700.0,o2_permeability
2558,Predict the oxygen permeability value (Barrer) for the polymer with SMILES [H]C1=CC2=C(C=C1)C1=CC=C(C=C1C2(C)C)C(*)=C(*)C1=CC=C(C=C1)C(C)(C)C.,3500.0,o2_permeability
2559,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC(C)(C)C1=CC(=CC(=C1)C(=O)OC1=C(Br)C=C(C=C1Br)C(C1=CC(Br)=C(O*)C(Br)=C1)(C(F)(F)F)C(F)(F)F)C(*)=O.",22.1,o2_permeability
2560,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: *OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)C2=CC=C(*)C=C2)C=C1.,1.3,o2_permeability
2561,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC1CC(C)(C)CC(C1)(C1=CC2C(C=C1)C(=O)N(C2=O)C1=CC=C(O*)C=C1)C1=CC=C2C(=C)N(C(=C)C2=C1)C1=CC=C(OC2=CC=C(C=C2)C(=O)C2=CC=C3C(=C2)C(C)(C)CC3(C)C2=CC=C(C=C2)C(=O)C2=CC=C(*)C=C2)C=C1.",3.58,o2_permeability
2562,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: FC(F)(F)C(C1=CC=C2\C(=N\*)N(*)C(=O)C2=C1)(C1=CC=C2C(=O)N3C4=C(C=C(OC5=CC=C(*)C(*)=C5)C=C4)N=C3C2=C1)C(F)(F)F.,7.9,o2_permeability
2563,Predict the oxygen permeability of the polymer C[Si](C)(*)C=C[Si](C)(C)O*. Output a single numeric value in Barrer.,42.3,o2_permeability
2564,"Given the polymer SMILES CC1=CC(=CC(C)=C1O*)C(C)(C)C1=CC(C)=C(OC(=O)C2=CC(=CC=C2)C(=O)O*)C(C)=C1, predict its oxygen permeability expressed in Barrer.",3.5,o2_permeability
2565,Return the oxygen permeability (Barrer) for the polymer represented by COC1=CC(=CC=C1*)C1=CC=C(N2C(=O)C3=CC=C(C=C3C2=O)[Si](C)(C)C2=CC=C3C(=O)N(*)C(=O)C3=C2)C(OC)=C1.,0.53,o2_permeability
2566,Return the oxygen permeability (Barrer) for the polymer represented by *CC1=CC=C(C*)C(=C1)C#N.,0.0904,o2_permeability
2567,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer FC1=CC=C(C=C1)C(*)C*.",4.4,o2_permeability
2568,Estimate the oxygen permeability of NC1=CC(OC2=CC(NC(=O)C3=CC(=CC=C3C(O)=O)C(C3=CC=C(C(=O)N*)C(=C3)C(O)=O)(C(F)(F)F)C(F)(F)F)=C(N)C=C2)=CC=C1* in Barrer units.,0.97,o2_permeability
2569,"Given the polymer SMILES [H]C1=CC(=CC(=C1)C(=O)OC1=C(Br)C=C(C=C1Br)C1(C2C=CC=CC2C2C=CC=CC12)C1=CC(Br)=C(O*)C(Br)=C1)C(*)=O, predict its oxygen permeability expressed in Barrer.",4.84,o2_permeability
2570,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CC(C)C1=CC(C(C2=CC(C(C)C)=C(OC3=CC=C(C=C3)S(=O)(=O)C3=CC=C(*)C=C3)C=C2C)C2=C(C=CC=C2)C(O)=O)=C(C)C=C1O*.,4.53,o2_permeability
2571,Predict the oxygen permeability value (Barrer) for the polymer with SMILES CCCCCCCC[Si](C)(C)C(\*)=C(\C)*.,23.0,o2_permeability
2572,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC1(C)CC(C)(C2=CC=C(C=C12)C(=O)C1=CC=C(OC2=CC=C(C=C2)N2C(=C)C3=CC=C(C=C3C2=C)S(=O)(=O)C2=CC3C(C=C2)C(=O)N(C3=O)C2=CC=C(O*)C=C2)C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(*)C=C1.",1.32,o2_permeability
2573,Return the oxygen permeability (Barrer) for the polymer represented by CC(C)(C)C1=CC=C(C=C1)C(*)=C(*)C1=CC=CC(O)=C1.,580.0,o2_permeability
2574,Return the oxygen permeability (Barrer) for the polymer represented by *OC1=CC=C(C=C1)C12CC3CC(C1)CC(C3)(C2)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(*)C=C2)C=C1.,2.55,o2_permeability
2575,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer FC(F)(F)C(C1=CC2=C(C=C1)C(=O)N(C2=O)C1=CC=C(OC2=CC=C(*)C=C2)C=C1)(C1=CC=C2C(=O)N(*)C(=O)C2=C1)C(F)(F)F.",4.34,o2_permeability
2576,Estimate the oxygen permeability of CC1=C(C)C(N2C(=O)C3=C(C=C(OC4=C(OC5=CC=C6C(=O)N(*)C(=O)C6=C5)C=CC(=C4)C(C)(C)C)C=C3)C2=O)=C(C)C(*)=C1 in Barrer units.,11.0,o2_permeability
2577,Predict the oxygen permeability (in Barrer) of the polymer with SMILES: CC1(C)CC(C)(C2C=CC(=CC12)C(=O)NC1=CC=C(N*)C=C1)C1=CC=C(C=C1)C(*)=O.,1.67,o2_permeability
2578,Predict the oxygen permeability of the polymer *OC(=O)OC1=CC=C(C=C1)C1(CC2CCC1C2)C1=CC=C(*)C=C1. Output a single numeric value in Barrer.,2.4,o2_permeability
2579,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer *OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(OC2=CC=CC3=C(*)C=CC=C23)C=C1.",0.42,o2_permeability
2580,Predict the oxygen permeability of the polymer CC(C)C12C3=C(C=CC=C3)C(C(C)C)(C3=C1C=C1N(*)CN(C*)C1=C3)C1=C2C=C(*)C(*)=C1. Output a single numeric value in Barrer.,1073.0,o2_permeability
2581,What is the O₂ permeability (Barrer) of the polymer ClCC(C*)O*?,1.05,o2_permeability
2582,What is the O₂ permeability (Barrer) of the polymer CC1=CC(*)=C(C(=O)C2=CC=C(Br)C=C2)C(C)=C1O*?,8.45,o2_permeability
2583,What is the O₂ permeability (Barrer) of the polymer COC1=C(N*)C=CC(*)=C1?,0.202,o2_permeability
2584,Predict the oxygen permeability value (Barrer) for the polymer with SMILES CC1=CC(=CC=C1)C1=CC(O*)=CC=C1OC1=CC=C(C=C1)C(=O)C1=CC=C(*)C=C1.,0.2,o2_permeability
2585,"Determine the oxygen permeability coefficient, reported in Barrer, for the polymer CC1=CC(=CC(C)=C1*)C1=CC(C)=C(C=C1C)C1=CC(C)=C(*)C(C)=C1.",67.0,o2_permeability
2586,Estimate the oxygen permeability of CCCCOP(*)(OCCCC)=N* in Barrer units.,128.0,o2_permeability
2587,Estimate the oxygen permeability of FC(F)(F)C(C1=CC2=C(C=C1)C(=O)N(C2=O)C1=CC=C(CC2=CC=C(*)C=C2)C=C1)(C1=CC=C2C(=O)N(*)C(=O)C2=C1)C(F)(F)F in Barrer units.,4.6,o2_permeability
2588,"For gas separation membrane applications, predict the oxygen permeability (Barrer) of the polymer CC(C)(C)OC(=O)C(*)C(*)C(=O)OC1CCCCC1.",17.0,o2_permeability
2589,"Based on solution–diffusion transport behavior, predict the O₂ permeability (Barrer) of the polymer CC(C1=CC=CC=C1)(C1=CC=C(O*)C=C1)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(*)C=C2)C=C1.",1.56,o2_permeability
2590,Estimate the oxygen permeability of C[Si](C)(*)CC[Si](C)(C)O* in Barrer units.,394.0,o2_permeability
2591,"Given the polymer SMILES OC1=CC=C(C=C1*)C(C1=CC(N2C(=O)C3=C(C=C(C=C3)C(C3=CC4=C(C=C3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)C2=O)=C(O)C=C1)(C(F)(F)F)C(F)(F)F, predict its oxygen permeability expressed in Barrer.",2.6,o2_permeability
2592,"


Assume that 30.0 mL of a 0.10 M solution of a weak base B that accepts one proton is titrated with a 0.10 M solution of the monoprotic strong acid HX.


How many moles of HX have been added at the equivalence point? ",3.00 × 10^(-3) moles,unit_calculation
2593,How do you change 8.5 g of #SiH_4# to moles?,0.26 moles,unit_calculation
2594,"If the molar solubility of #CaF_2#  at 35 C is #1.24 * 10^-3# mol/L, what is Ksp at this temperature?",7.63 × 10^(-9),unit_calculation
2595,"Using the equation, #""4Fe + 3O""_2##rarr##""2Fe""_2""O""_3#, if 96.0 g of oxygen reacts, what mass of iron was oxidized? ",223 g,unit_calculation
2596,What mass of zinc metal is required to evolve a #30*mL# volume of dihydrogen gas from a #30*mL# volume of hydrochloric acid at #1.00*mol*L^-1# concentration?,0.98 g,unit_calculation
2597,What is #pH# of a solution #1.2xx10^-2*mol*L^-1# with respect to #KOH#?,12.08,unit_calculation
2598,What is the concentration of #OH^-# ions in a solution that contains #1 times 10^-3# #M# #H^+#?,1 × 10^(-11) M,unit_calculation
2599,How many sodium atoms are represented in the formula #7Na_3PO_4#?,21,unit_calculation
2600, How much sodium chloride can dissolve in 40 g of water at 50°C?,14.98 grams,unit_calculation
2601,What is the oxidation number of fluorine in #HF#?,-1,unit_calculation
2602,An excess of hydrogen reacts with 14.0 g of #N_2#. What volume of ammonia will be produced at STP? ,33.60 L,unit_calculation
2603,How many moles of phosphorus trichloride would contain #3.35 times 10^24# molecules of phosphorus trichloride?,5.56 moles,unit_calculation
2604,"Using the periodic table, how would you determine the number of neutrons in 16 O?",8,unit_calculation
2605,"How many grams of solute are in #""2.5 L""# of a solution which is #""20% w/v""# ?",500 grams,unit_calculation
2606,"Using the correct amount of significant figures, how many milliliters of 8.48×10^(−2) M Ba(OH)2 (aq) are required to titrate 54.90 mL of 5.38×10^(−2) M H(NO)3? ",17.42 milliliters,unit_calculation
2607,A solution of  4.00 ml of #sf(Sn^(2+))# of unknown concentration is titrated against an acidified solution of 0.495M #sf(Cr_2O_7^(2-)#. The mean titre is 4.94 ml. What is the concentration of the #sf(Sn^(2+))# solution ?,1.83 M,unit_calculation
2608,How much energy is absorbed if 5 kg of aluminum is heated from 10-20 degrees C? (c of aluminum is 900 J/Kg)?,4.50 × 10^4 kJ,unit_calculation
2609,How do you calculate the pH of a .40 solution of #Ba(OH)_2# when 25.0 mL is added to 250 mL of water?,12.86,unit_calculation
2610, How much 0.12 M #HNO_3# solution can be made by diluting 250 mL of 3.4 M #HNO_3#?,7.08 × 10^3 mL,unit_calculation
2611,How many moles of #NO_2# are there in #1.81 * 10^24# molecules of #NO_2#?,3.00 moles,unit_calculation
2612,How many grams of hydrogen are in one mole of sulphuric acid?,2.02 grams,unit_calculation
2613,Calculate the mass of #KCl# that should be dissolved to form a 5 ppm #Cl^-# ion solution having a total volume of 20 #dm^3#?,0.2 g,unit_calculation
2614,How many moles are in 68.5 liters of oxygen gas at STP?,3 moles,unit_calculation
2615,How many liters of a 0.75 M solution of Ca(NO3)2 will be required to react with 148 g of Na2CO3? __ Ca(NO3)2 + __ Na2CO3  __ CaCO3 + __ NaNO3,1.86 liters,unit_calculation
2616,A 248 mL gas sample has a mass of 0.433 g at a pressure of 745 mmHg and a temperature of 28°C. What is the molar mass of the gas?,44.01 g/mol,unit_calculation
2617,How many moles of #C_6H_12O_6(s)# are needed to produce 24 moles of carbon dioxide?,4.00 moles,unit_calculation
2618,A sample of Freon-12 (#CF_2Cl_2#) occupies 25.5 L at 298 K and 153.3 kPa. How do you find its volume at STP?,35.3 L,unit_calculation
2619,"What is the pH of a solution in which #1\times10^(-7)# moles of the strong acid, HCl is added to one liter of water?",6.79,unit_calculation
2620,What is the specific heat of a substance that absorbs #2.5*10^3# joules of heat when a sample of #1 * 10^4# g of the substance increases in temperature from 10°C to 80°C?,3.57 × 10^(-3) J/(g * ℃),unit_calculation
2621,"At STP, what is the volume of 4.50 moles of nitrogen gas?",100.86 L,unit_calculation
2622,"If a temperature increase from 19.0 C to 33.0 C triples the rate constant for a reaction, what is the value of the activation barrier for the reaction? ",58.36 kJ/mol,unit_calculation
2623,"If the percentage yield of the given reaction is #30%#, how many total moles of the gases will be produced if #8# moles of #""NaNO""_3# are initially taken? ",4.20 moles,unit_calculation
2624,"How do you calculate the mass of excess reagent remaining at the end of the reaction in which 90.0g of #SO_2# are mixed with 100.0g of #O_2#? 

",77.12 g,unit_calculation
2625,"C7H12 reacts with O2 to produce CO2 and H2O. Suppose 348 g of CO2 are produced
 in this reaction. What mass of O2 reacted?",397.7 g,unit_calculation
2626,How many #cm^3# does one mole of Ideal gas occupy under standard conditions?,0.02 cm^3,unit_calculation
2627,How many grams of #CH_4# at STP would fill a 1.00 L flask?,0.71 grams,unit_calculation
2628,What is the mole fraction of #KCl# in an aqueous solution that contains 26.3% #KCl#?,0.08,unit_calculation
2629,What is the pH of a #8.7*10^-12# #M# solution?,11.1,unit_calculation
2630,"If 832J of energy is required to raise the temperature of a sample of aluminum from 20.0°C to 97.0°C, what mass is the sample of aluminum?  The specific heat of aluminum is 0.90 J/(g x degrees C)",12.01 g,unit_calculation
2631,How many grams of #N_2# are required to completely react with 3.03 grams of #H_2# for the equation #N_2 + 3H_2 -&gt; 2NH_3#?,7.01 grams,unit_calculation
2632,How many atoms are in 2.70 moles of iron atoms?,1.63 × 10^24,unit_calculation
2633,What is the maximum number of mols of copper (III) sulfide that can be formed when 8.0 mols of copper reacts with 9.0 mols of sulfur?,5.33 mols,unit_calculation
2634,"Given that the solubility of #BaF_2# is #4.59xx10^(-2)*mol*L^(-1)# under standard conditions, what is #K_""sp""# for barium fluoride?
",4.59 × 10^(-2) mol/L,unit_calculation
2635,What is the molarity of a solution prepared by dissolving 1.56 g of gaseous HCl (molar mass = 36.5 g) into enough water to make 26.8 mL of solution?,1.59 M,unit_calculation
2636,How many protons can an acetic acid #CH_3COOH#molecule donate in an acid-base reaction?,1,unit_calculation
2637,A #4.60*L# volume of gas at #845*mm*Hg# pressure is expanded such that the new pressure is #368*mm*Hg#.  To what volume does it expand?,10.56 L,unit_calculation
2638,"How many moles are in 98.3 formula units of aluminum hydroxide, #""Al""(""OH"")_3# ?",1.63 × 10^(-22) moles,unit_calculation
2639,What is the mass of calcium iodide required for a #2*L# volume of calcium iodide whose concentration is #2*mol*L^-1#?,587.78 g,unit_calculation
2640,"To 225 mL of a 0.80M solution of #KI#, a student adds enough water to make 1.0 L of a more dilute #KI# solution. What is the molarity of the new solution? ",0.18 M,unit_calculation
2641,What is the mole fraction of #NO# in a 55.0 L gas cylinder at 30.0°C which comes from a mixture of #N_2# and #NO# if you have 3.238 mol of #N_2# and the gas cylinder has a total pressure of 2.14 atm?,0.32,unit_calculation
2642,"What is the average kinetic energy of a gas in a closed system at #""380 K""#, if the universal gas constant is #R = ""8.314472 J/K""cdot""mol""#?",4.74 kJ,unit_calculation
2643,How many chlorine atoms are contained in a #2*mol# quantity of #FeCl_3#?,3.61 × 10^24,unit_calculation
2644,"#3.00x106^-3# mol of HBr are dissolvedin water to make 16.0 L of solution. What is the concentration of hydroxide ions, [OH-] in this solution?",5.33 × 10^(-11) M,unit_calculation
2645,"Determine the normality of sodium nitrate (NaNO3) solution formed when an
additional 2 L of water was added to the reaction involving 200 mL of 0.35 M barium nitrate (Ba(NO3)2) and 300 mL of 0.2 M sodium sulfate (Na2SO4) as shown below.?
",0.05 eq/L,unit_calculation
2646,At what temperature in Celsius will 19.4 g of molecular Ozone exert a pressure of 1820 mmHg in a 5.12 L cylinder?,96.85 Celsius,unit_calculation
2647,"What volume of 2.50 M #""HCl""# in liters is needed to react completely (with nothing left over) with 0.750 L of 0.100 M #""Na""_2""CO""_3#?",0.06 liters,unit_calculation
2648,"If 4.0 moles of a gas at a pressure of 5.4 atmospheres have a volume of 120 liters, what is the temperature?",1973.20 K,unit_calculation
2649,"How many liters of O2 (g) are needed to react completely with 56.0 L of CH4 (g) at STP to produce CO2 (g) and H2O (g)?
Given: CH4 (g) + 2O2 (g) → CO2 (g) + H2O (g)",112.00 liters,unit_calculation
2650,"If a gas is cooled from 323.0 K to 273.15 K and the volume is kept constant, what final pressure would result if the original pressure was 750.0 mmHg? ",634.25 mmHg,unit_calculation
2651,"Fora particular reaction, ΔH = 120.5 kJ and ΔS = 758.2 J/K. What is ΔG for this reaction at 298 K?",-105.44 kJ,unit_calculation
2652,In a hydrogen/oxygen fuel cell 67.2 litres of hydrogen is consumed in 5 minutes. What electric current will be produced at #sf(0^@C)# and 1 atmosphere pressure ?,1.93 × 10^3 Amperes,unit_calculation
2653, What is the volume of a container that holds 25.0 g of carbon gas at STP?,46.6 L,unit_calculation
2654,What is #pOH# for a solution that is #0.565*mol*L^-1# in #HClO_4(aq)#?,13.44,unit_calculation
2655,"How many mL of a #""0.250 mol L""^(-1)# #""BaCl""_2# solution is required to precipitate all the sulfate ions from #""10.0 mL""# of a #""10.0 % (w/v)""# solution of #""Na""_2""SO""_4# ?
",28.2 mL,unit_calculation
2656,What is the mass of mercury that can be prepared from 1.40 g of cobalt metal in the reaction #Co(s) + HgCl_2(aq) -&gt; CoCl_3(aq) + Hg(l)#?,7.14 g,unit_calculation
2657,What volume (in L) of a 4.13 M lithium nitrate #LiNO_3# solution would be needed to make 195 mL of a 1.05 M solution by dilution? ,0.05 L,unit_calculation
2658,How many moles of magnesium oxide are formed when 4 moles of magnesium react with oxygen in the reaction #2Mg + O_2 -&gt; 2MgO#?,4 moles,unit_calculation
2659,"A 230 g sample of a compound contains 136.6 g of carbon. 26.4 g of hydrogen, and 31.8 g of nitrogen. The rest is oxygen. What is the mass percent of oxygen in the compound? ",15.30%,unit_calculation
2660,A sample of carbon monoxide gas is collected in a 100 mL container at a pressure of 688 mmHg and a temperature of 565°C. How many grams of this gas is present this given sample?,0.04 grams,unit_calculation
2661,How many grams of NaOH are needed to prepare 800 mL Of 0.8 M solution (Mw NaOH = 40.00 g / mole) ?,25.60 grams,unit_calculation
2662,"A sample of hydrogen has an initial temperature of 50.° C. When the 
temperature is lowered to -5.0° C, the volume of hydrogen becomes 
212 cm3. What was the initial volume of the hydrogen in dm3? ",0.26 dm^3,unit_calculation
2663,What mass is associated with #9.04xx10^23# individual sodium atoms?,34.49 grams,unit_calculation
2664,"Initially a gas is at a pressure of 12 atm, a volume of 23 L, and a temperature of 200 K, and then the pressure is raised to 14 atm and the temperature to 300 K. What is the new volume of the gas? ",29.57 L,unit_calculation
2665,"If the molar mass of a material is #147.01*g*mol^-1#, what mass of the material is required for a #1*L# volume of a #0.1*mol*L^-1# solution?",14.70 g,unit_calculation
2666,How many liters of oxygen are required to react completely with 1.2 liters of hydrogen to form water?,0.6 liters,unit_calculation
2667,What is the mass of .50 moles of chromium(II) oxide?,34 g,unit_calculation
2668,What is the standard emf of a galvanic cell made of a Cd electrode in a 1.0 M #Cd(NO_3)_2# solution and a Cr electrode in a 1.0 M #Cr(NO_3)_3# solution at 25°C?,0.34 V,unit_calculation
2669,"In an experiment, 1 mol of propane is burned to form carbon dioxide and water:  #C_3H_8 + 5O_2 -&gt; 3CO_2 + 4H_2O#.  How many moles of oxygen are needed for the reaction?",5.00 moles,unit_calculation
2670,"#Sn(s)+ 2 HF (g) -&gt; SnF_2(s) + H_2(g)#
How many grams of hydrogen gas will be produced if 2.5 mole of tin react?",5.04 grams,unit_calculation
2671,"If 18.25 g #HCl# is dissolved in enough water to make 500.0 mL of solution, what is the molarity of the #HCl# solution?",1.00 mol/L,unit_calculation
2672,What is the volume of one mole of any gas at STP?,22.4 L,unit_calculation
2673,What volume of .150 M potassium iodide solution will completely react with .155 L of .112 M lead (II) nitrate? equation: 2KI (aq) + Pb(NO3)2 (aq)  ----&gt; 2KNO3 (aq) + PbI2 (s),0.23 L,unit_calculation
2674,"How many moles of #""Al""# are needed to form #3.7# moles of #""Al""_2""O""_3#? ",7.40 moles,unit_calculation
2675,What is the specific heat of aluminum ?,904 J/(kg * K),unit_calculation
2676,"


#2""A"" + B rightleftharpoons 2""C"" + 2""D""#


What is the enthalpy change of reaction for this reaction?",-237.00 kJ,unit_calculation
2677,"


Given that the salt decomposes according to the reaction..
#NaN_3(s) rarrNa(g) + 3/2N_2(g)#
What mass of the salt is required to produce a #100*L# of dinitrogen gas at #298*K?#


#""Sodium azide""#, #NaN_3#, is used in air-bags as a source of dinitrogen...?",173 g,unit_calculation
2678,"Iron can be extracted from iron(III) oxide by heating it with coke (carbon). The other product in the extraction reaction is carbon dioxide.
What mass of iron is produced by reacting 550g of iron(III) oxide with 60g of coke?",384.69 g,unit_calculation
2679,What is the pH of a .001 M solution of HCl?,3.00,unit_calculation
2680,How many grams of #KCl# are needed to make 500 mL of 2.45 M #KCl#? ,91.39 grams,unit_calculation
2681,A current of 4.71 A is passed through a #Pb(NO_3)_2# solution for 1.80 hours. How much lead is plated out of the solution?,32.8 g,unit_calculation
2682,How many atoms are in 3.5 moles of arsenic atoms?,2.11 × 10^24,unit_calculation
2683,"How many liters of oxygen will be obtained from the decomposition of 1 g of H2O2. if the gas is collected at 28 degrees celsius and 0.867 atm?
",0.42 liters,unit_calculation
2684,How do you calculate the percentage composition of Copper in #CuSO_4#?,39.82%,unit_calculation
2685,"For a solution containing initial concentrations of #""0.0500 M""# #""HNO""_2# and #""0.0100 M HClO""#, what is the #""pH""#?",2.37,unit_calculation
2686,"How do you calculate the mass of lead (II) nitrate, #Pb(NO_3)_2#, necessary to make 50.0 mL of a 0.100 M solution?",1.66 grams,unit_calculation
2687,A 25.0 milliliter sample of #HNO_3(aq)# is neutralized by 32.1 milliliters of 0.150 M #KOH(aq)#. What is the molarity of the #HNO_3(aq)#?,0.19 M,unit_calculation
2688,What is the molarity if 90 grams of magnesium oxide is present in 750 mL of solution?,3.00 M,unit_calculation
2689,"#60*g# of ammonia gas, and #2.5*mol# dihydrogen gas, are confined in a piston at #""STP""#.  What is the volume of the piston?",136.65 L,unit_calculation
2690,What mass of carbon dioxide results from complete combustion of a #32.0*g# mass of methane?,88.00 g,unit_calculation
2691,What is the mass of #9.25 times 10^22# molecules of water?,27.72 g,unit_calculation
2692,How many moles of xenon do #5.66 xx 10^23# atoms equal? ,0.94 moles,unit_calculation
2693,Hydrochloric acid (HC) and sodium fluoride (NaF) react to produce hydrogen fluoride (HF) and sodium chloride (NaCl). How many moles of HF are produced per mole of HCl used?,1 moles,unit_calculation
2694,128.3 grams of methane  is equal to how many moles of methane? ,8.0 moles,unit_calculation
2695,"Solve an equilibrium problem (using an ICE table) to calculate the pH of of each solution:
a solution that is 0.18M of HCHO2 in 0.14M of NaCHO2.
What is the pH?",3.64,unit_calculation
2696,"Each molecule of hemoglobin combines with four molecules of O2. If 1.00g hemoglobin combines with 1.60mL O2 at 37oC and 99.0 kPa, what is the molar mass of hemoglobin?",65000 g/mol,unit_calculation
2697,A #2.3# x #10^-4# #M# solution has trasmittance of #0.508# when placed in a cell of path length #1# #cm# at wavelength #525# #nm#. Calculate the absorbance if concentration is doubled?,1.16,unit_calculation
2698,A helium balloon has a pressure of 40 psi at 20°C. What will the pressure be at 40°C?,42.7 psi,unit_calculation
2699,What is the temperature in Celsius inside a sealed 10.0 L flask which contains 14.2 g of nitrogen gas at 2.0 atm?,207.45 Celsius,unit_calculation
2700,How do you calculate the volume occupied by 64.0 grams of #CH_4# at 127°C under a pressure of 1535 torr?,64.87 L,unit_calculation
2701,"If 5.0 moles of #O_2# and 3.0 moles of #N_2# are placed in a 30.0 L tank at a temperature of 25°C, what will the pressure of the resulting mixture of gases be?",6.53 atm,unit_calculation
2702,What is the pH of a #1*10^-4#M #HCl# solution?,4.00,unit_calculation
2703,"The temperature of a fixed mass of gas in a rigid container is raised from 28.00 degrees Celsius to 88.00 degrees Celsius. The initial pressure was 1000 mmHg.  What is the new pressure, after heating?",1200 mmHg,unit_calculation
2704,"


When a 57-gram piece of aluminum at 100oC is placed in water, it loses 735 calories of heat while cooling to 30oC.  Calculate the specific heat of the aluminum


How do I find the specific heat in this question?",0.18 cal/(g * ℃),unit_calculation
2705,"Given a #6.174*g# mass of sodium sulfate that is dissolved in a #1*L# volume, what is the concentration in terms of #""parts per million""# with respect to sodium ion?",2000 parts per million,unit_calculation
2706,How many grams of silver chromate will precipitate when 150. mL of 0.500 M silver nitrate are added to 100. mL of 0.400 M potassium chromate?,12.44 grams,unit_calculation
2707,A 445 g sample of ice at -58°C is heated until its temperature reaches -29°C. What is the change in heat content of the system?,27.1 kJ,unit_calculation
2708,How many grams would #6.8 * 10^23# formula units of #CuCl_2# be?,150 grams,unit_calculation
2709,What mass of iron has a volume of #6.3# #cm^3#?,49.52 grams,unit_calculation
2710,The specific heat of gold is 0.129 J/g#*#c. What is the molar heat capacity of gold?,25.41 J/mol,unit_calculation
2711,How much heat is required to boil 83.0 g of water at its boiling point?,187.32 kJ,unit_calculation
2712,"If 15 g of #C_2H_6# react with 45 g of #O_2#, how many grams of water will be produced?",27 grams,unit_calculation
2713,"What is the vapor pressure of a #""1.00-molal""# sugar solution at #25^@""C""#? Sugar is nonvolatile, nonelectrolyte solute. The vapor pressure of water at #25^@""C""# is #""23.8 torr""#. The molar mass of water is #""18 g/mol""#",23.38 torr,unit_calculation
2714,A glass of cold water contains .45 mM O_2. How many millilitres of oxygen gas at STP are dissolved in 300.0 mL of this water?,3.07 millilitres,unit_calculation
2715,What is the molarity of a solution containing 12.0 g of #NaOH# in 250.0 mL of solution?,1.20 M,unit_calculation
2716,What is the molarity of a solution that contains 50.0 g of #Mg(NO_3)_2# per 225 mL of solution?,1.50 M,unit_calculation
2717," A sample containing 4.80 g of #O_2# gas has a volume of 15.0 L at constant pressure and temperature. What is the new volume, in liters, after 0.500 mole of #O_2# gas is added to the initial sample of 4.80 g of #O_2#?",65.00 liters,unit_calculation
2718,What is the mass of 2.6 mol of lithium bromide?,225.81 g,unit_calculation
2719,How many grams of sodium hydroxide are needed to completely neutralize 25.0 grams of sulfuric acid? ,20.4 grams,unit_calculation
2720,How many oxygen atoms are there in a half mole quantity of carbon dioxide?,6.02 × 10^23,unit_calculation
2721,A gas occupies 2.23 L at 3.33 atm. What is the volume at 2.97 atm?,2.50 L,unit_calculation
2722,"The volume of a gas is 0.250 L at 340.0 kPa pressure. What will the volume be when the pressure is reduced to 50.0 kPa, assuming the temperature remains constant? ",1.70 L,unit_calculation
2723,What is the molarity of a solution that contains 40 grams of #NaOH# in 0.50 liter of solution? ,2.00 M,unit_calculation
2724,A current of 3.03 A is passed through a #Pb(NO_3)_2# solution for 1.20 hours. How much lead is plated out of the solution?,14 g,unit_calculation
2725,A sample of gas has a volume of 200 mL at a pressure of 700 mm Hg. What will be its pressure if its volume is reduced to 100 mL?,1400 mm Hg,unit_calculation
2726,You have a 4.5 M solution of #Ca(OH)_2# What is the concentration of #OH#?,9.00 M,unit_calculation
2727,"What is the #""ppm""# concentration of salt in a solution composed of #3.5*g# of salt, and #96.5*g# water?",36269 ppm,unit_calculation
2728, A salt solution has a volume of 250 mL and contains 0.70 mol of NaCl. What is the molarity of the solution?,2.80 M,unit_calculation
2729,"At 273.15 K and 100kPa, 58.34 g of #""HCl""# reacts with 0.35 mol of #""MnO""_2# to produce #""7.056 dm""^3# of chlorine gas. Calculate the theoretical yield of chlorine. How do I solve this?",88.8%,unit_calculation
2730,How many atoms are in exactly one mole of atoms? ,6.02 × 10^23,unit_calculation
2731,How would you determine the number of moles of #N_2# that are required to produce 12 mol of #NH_3# using the equation: #N_2+ 3H_2 -&gt; 2NH_3#?,12 moles,unit_calculation
2732,What is the concentration of a 0.750 L solution that contains 52.0 g of glucose?,0.38 M,unit_calculation
2733,33.5 mol of #P_4O_10# contains how many moles of #P#?,134.00 moles,unit_calculation
2734,400 ml of a gas is contained at 300 mm Hg and 0°C.  What will its volume be in mL at 140 mm Hg and 10°C?,889 ml,unit_calculation
2735,How would you determine the number of moles of #N_2# that are required to produce 12 mol of #NH_3# using the equation: #N_2+ 3H_2 -&gt; 2NH_3#?,12 moles,unit_calculation
2736,How many grams of nitrogen are necessary to produce 15.00 grams of ammonia? ,12.34 grams,unit_calculation
2737,A #1.5*dm^3# volume of #0.30*mol*dm^-3# #NaCl(aq)# was mixed with a #2.5*dm^3# volume of #0.70*mol*dm^-3# #NaCl(aq)#.  What is the final concentration of #NaCl(aq)#?,0.55 mol/dm^3,unit_calculation
2738,A sealed jar has 0.20 moles of gas at a pressure of 300.12 kPa and a temperature of 229 K. What is the volume of the  jar?,1.27 L,unit_calculation
2739,How many moles of methane do I need to react with 1 mol of oxygen in a complete combustion reaction?,0.5 moles,unit_calculation
2740,What is the volume occupied by 10.8 g of argon gas at a pressure of 1.30 atm and a temperature of 408 K?,6.96 L,unit_calculation
2741,How many moles of Cu are in 10.0 grams of Cu?,0.16 moles,unit_calculation
2742,75g of potassium nitrate are dissolved in 150g of water. What is the percent by mass of potassium nitrate?,33%,unit_calculation
2743,What mass of solute is present in 250. mL of a 0.100 mol/L solution of NaOH?,1.00 grams,unit_calculation
2744,How many bonding electrons are there in the ammonia molecule?,3,unit_calculation
2745,A carbon dioxide sample weighing 44.0 g occupies 32.68 L at 65°C and 645 torr. What is its volume at STP?,28.09 L,unit_calculation
2746,"A 1,200-watt heater is used for raising the temperature of 1 liter of water to boiling point. How long will it take for the water to boil if the initial temperature of water is 20 C? (1 cal = 4.19 joules?)",4.65 minutes,unit_calculation
2747,How many milliliters of a 25% (m/v) #NaOH# solution would contain 75 g of #NaOH#?,300.00 milliliters,unit_calculation
2748,A solution has a pOH of 6.39.  What is the solutions pH?  (You must answer to the correct number of s.d.'s),7.61,unit_calculation
2749,A 2.00 L container holds .700 mol of oxygen gas at 285 K. What is the pressure in atm inside the container?,8.19 atm,unit_calculation
2750,"In the reaction #2NaOH+H_2SO_4 -&gt; 2H_2O+Na_2SO_4#, how many grams of sodium sulfate will be formed if you start with 200.0 grams of sodium hydroxide and you have an excess of sulfuric acid?",355.00 grams,unit_calculation
2751,What is the mass of 7.2 moles of titanium to the nearest tenth? ,344.64 g,unit_calculation
2752,"


A sample of indium chloride, #""InCl""_3#, is known to be contaminated with sodium chloride, NaCl. The contaminated sample weighs 2.55 g. When the contaminated sample is treated with excess #""AgNO""_3#(aq), 5.16 grams of AgCl(s) are obtained. What is the percentage by mass of #""InCl""_3# in the sample?


",84.4%,unit_calculation
2753,What is the molality of a solution made made by dissolving 2 moles of NaOH in 6 kg of water?,0.30 mol/kg,unit_calculation
2754,"Solid iron reacts with sulfuric acid to produce iron (ll) sulfate and hydrogen gas. If 655 mL gas are collected at STP, how many grams of iron (II) sulfate are also produced?",44.35 grams,unit_calculation
2755,How many grams of #KCIO_3# must be heated to produce 6.8 moles of oxygen?,555.56 grams,unit_calculation
2756,What mass of #AgNO_3# would be required to prepare a 0.250 molal solution in 125 g of water? ,5.31 g,unit_calculation
2757,"Assuming an efficiency of 29.40%, how would you calculate the actual yield of magnesium nitrate formed from 123.5 g of magnesium and excess copper(II) nitrate in the equation #Mg + Cu(NO_3)_2 -&gt; Mg(NO_3)_2 + Cu#?",221.5 g,unit_calculation
2758,"If #15.86*g# of ammonia are reacted with excess nitric acid, what quantity of ammonium nitrate result?",74.53 g,unit_calculation
2759,"Gold ions form complexes with cyanide ion according to the equation:
#""Au""^(+)(aq) + 2 ""CN""^(-) -&gt; [""Au""(""CN"")_2]^(-)#; #K_f = 2xx10^38#
What is the standard state free energy for this reaction?",-218.61 kJ,unit_calculation
2760,"How do you calculate the partial pressure of oxygen, O2, in whose composition as weight percentage is given as: CO2 = 0.04%, O2 = 22.83, N2 = 75.33% and H2O = 1.8%, f the pressure of air is given as 760 mm Hg?",154.81 mmHg,unit_calculation
2761,What is the pressure in a 19.2 L cylinder filled with 0.690 mol of nitrogen gas at a temperature of 323 K?,1 atm,unit_calculation
2762,What is the concentration of a sulphuric acid solution if 25.0 mL of the 36.0% w/v acid is taken by pipette and added to 500. mL of water?,1.71%,unit_calculation
2763,A syringe contains 2.60 mL of gas at 20.0°C. What is the volume of gas after the temperature is increased to 68.0°C?,3.03 mL,unit_calculation
2764,"What mass of #""Fe""# is in #""316.80 g Fe""_2""O""_3""#?",221.56 g,unit_calculation
2765,"If #15.0mL# of glacial acetic acid (pure #HC_2H_3O_2#) is diluted to #1.50L# with water, what is the pH of the resulting solution?  The density of glacial acetic acid is #""1.05 g/mL""#",2.76,unit_calculation
2766,What is the volume occupied by 2.20 mol of hydrogen at STP?,49.31 L,unit_calculation
2767,"How would you calculate the vapor pressure of a solution made by dissolving 88.2 g of urea (molar mass = 60.06 g/mol) in 303 mL of water at 35°C?
Vapor pressure of water at 35 degrees is 42.18 mm Hg.",38.8 mmHg,unit_calculation
2768,"The #Ka# of phosphoric acid, #H_3PO_4#, is #7.6 x 10^-3# at 25#""^o#C.  For the reaction #H_3PO_4(aq)  -&gt; H_2PO_4(aq) + H^+(aq)# #DeltaH# = 14.2 kJ/mol.  What is the Ka of #H_3PO_4# at 60#""^o#C?",4.18 × 10^(-3),unit_calculation
2769,What will the volume of a sample of gas be at STP if it has a volume of 2.34 L at 45°C and 0.984 atm?,2.00 L,unit_calculation
2770,What is the temperature of a 100 liter container having 1 mole of an ideal gas at a pressure of 20 kilopascals? ,-32.6 ℃,unit_calculation
2771,"What is the #""pH""# of #""0.1 N""# #""Ca""(""OH"")_2#? Thanks.",13.00,unit_calculation
2772,2.00 L of 0.800 M #NaNO_3# must be prepared from a solution known to be 1.50 M in concentration. How many mL are required?,1066.67 mL,unit_calculation
2773,A 2.5 L container of xenon had a pressure change from 125 kpa to 35 kpa what is the new volume?,8.9 L,unit_calculation
2774,What is the mass in grams of 5.90 mol #C_8H_18#?,673 grams,unit_calculation
2775,"A sample of gas at 35degree Celsius  and 1 atm occupies a volume of 37.5L. At what temp should the gas be kept, if it required to reduce the volume to 3.0 litre at the same    pressure?",-248 degree Celsius,unit_calculation
2776,What is the molecular mass of a gas if 3.7 g of the gas at 25 °C occupy the same volume as 0.184 g of hydrogen at 17 °C and the same pressure?,42 u,unit_calculation
2777,What is the mass of oxygen in 8 moles of carbon dioxide?,256.00 grams,unit_calculation
2778,How many moles of #CO_2# are produced if 6 moles of #O_2# are used?,6.00 moles,unit_calculation
2779,What mass of a 10 % solution must I add to a 20 % solution to get 500 g of a 17.5 % solution?,125.00 g,unit_calculation
2780,"A solution contains #[OH^-] = 4.0 times 10^-5# #M#, what is the concentration of #[H_3O^+]#?",2.50 × 10^(-10) M,unit_calculation
2781,What mass of water results from complete combustion of a #576*g# mass of propane?,940.91 grams,unit_calculation
2782,"A #0.5090*g# mass of gas exerts a pressure of #746*mm*Hg#, and occupies a volume of #0.1294*L# at a temperature of #364*K#?  What is its molecular mass?",119.76 g/mol,unit_calculation
2783,"In an experiment at constant pressure, 4.24g of lithium chloride is dissolved in 100. mL of water at initial temperature of 16.3 degrees C. The final temperature of the solution is 25.1 degrees C. What is the enthalpy of solution in kJ/mol?",-36.78 kJ/mol,unit_calculation
2784,How many grams of #KNO_3# should be used to prepare 2.00 L of a 0.500 M solution?,101.10 grams,unit_calculation
2785,What volume of a 0.125M #NiCl_2# solution contains 3.25g #NiCl_2#?,0.20 L,unit_calculation
2786,"If 69.5 kJ of heat is applied to a 1012-g block of metal, the temperature of the metal increases by 11.4°C. What is the specific heat capacity of the metal in J/g°C?",6.02 J/(g * ℃),unit_calculation
2787,How many moles are in 160 g of methane?,9.97 moles,unit_calculation
2788,How many grams of #CH_4# are present in #5.14*10^23# molecules of #CH_4#?,13 grams,unit_calculation
2789," Given the equation:#N_2+3H_2 rarr 2NH_3#, what volume of #NH_3# at STP is produced if 25 grams of #N_2# is reacted with an excess of #H_2#?
",40.00 L,unit_calculation
2790,How many joules are required to heat 250 grams of liquid water from 0°C to 100°C?,104525 joules,unit_calculation
2791,What is the equilibrium constant of pure water at 25°C? ,1.0 × 10^(-14),unit_calculation
2792,"In the reaction #2NaOH+H_2SO_4 -&gt; 2H_2O+Na_2SO_4#, how many grams of sodium sulfate will be formed if you start with 200.0 grams of sodium hydroxide and you have an excess of sulfuric acid?",355.00 grams,unit_calculation
2793," How many moles of sodium bicarbonate, #NaHCO_3#, are in 508g, of #NaHCO_3#?",6.05 moles,unit_calculation
2794,"A mixture of oxygen, hydrogen, and nitrogen exerts a total pressure of 378 kPa. If the partial pressures of oxygen and hydrogen are 212 kPa and 101 kPa respectively, what is the partial pressure exerted by nitrogen?",65.00 kPa,unit_calculation
2795,"How many joules of heat are needed to raise the temperature of 10.0 g of aluminum from 22°C to 55°C, if the specific heat of aluminum is 0.90 J/g°C?",297 joules,unit_calculation
2796,"


Use a molar mass of 29 g for air, which is about 20% #O# (32 g/mol) and 80% #N_2# (28 g/mol).


A child's lungs can hold 2.20 L. How many grams of air do her lungs hold at a pressure of 102 kPa and a body temperature of 37°C? ",2.53 grams,unit_calculation
2797,"Propane, #C_3H_8#, reacts with oxygen to produce carbon dioxide and water. If 10.0 grams of oxygen reacts with an excess of propane, then how many moles of carbon dioxide were produced?",0.19 moles,unit_calculation
2798,How many joules of heat are necessary to melt 500 g of ice at its freezing point? ,167472.00 joules,unit_calculation
2799,How many moles of Cu are in #1.48*10^25# Cu atoms?,24.6 moles,unit_calculation
2800,"What is the enthalpy change for the following reaction
#2SO_(2(g)) + O_(2(g))-&gt;2SO_(3(g))#?",-197.72 kJ,unit_calculation
2801,"The specific heat of aluminum is 0.214 cal/g°c. What is the energy, in calories, necessary to raise the temperature of a 55.5 g piece of aluminum from 23.0 to 48.6°C?",304 calories,unit_calculation
2802,What is the pH of a solution with a #[H_3O^+]# of #3.45*10^-6# #M#?,5.46,unit_calculation
2803,What mass is associated with #23*mol# of methane?,276.25 g,unit_calculation
2804,How many moles of boron are in #1.21*10^24# boron atoms? ,2.01 moles,unit_calculation
2805,A #4.60*L# volume of gas at #845*mm*Hg# pressure is expanded such that the new pressure is #368*mm*Hg#.  To what volume does it expand?,10.56 L,unit_calculation
2806,How do you find the pressure of 214 moles air in a 25L scuba tank at 290 K?,20.38 atm,unit_calculation
2807,How many grams are in 0.75 moles of #CO_2#?,33.30 grams,unit_calculation
2808,The activation energy of a certain reaction is 46.6 kj/mol. At 20 degrees Celsius the rate constant is #0.0130s^-1#. At what temperature would this reaction go twice as fast (T2)?,30.94 degrees Celsius,unit_calculation
2809,What is the average oxidation number of sulfur in #S_4O_6^(2-)#?,+2.5,unit_calculation
2810,How many moles of solute is contained in 250mL of 0.300 M solution? ,0.08 moles,unit_calculation
2811,What is the number of H atoms in 0.183 mole #C_6H_14O#?,1.54 × 10^24,unit_calculation
2812,What is the molar quantity of carbon dioxide if #0.75*mol# propane gas is combusted completely?,2.25 molar,unit_calculation
2813,How many grams of iron are in 21.6 g of iron(III) oxide?,15.07 grams,unit_calculation
2814,What is the concentration of the solution produced when 150.0 mL of water is added to 200.0 mL of 0.250 M NaCl?,0.14 M,unit_calculation
2815,"What mass of #""calcium carbonate""# is equivalent to #""Avogadro's number""# pf formula units of #CaCO_3#?",40.00 g,unit_calculation
2816,What will be the new volume of a 250 mL sample of gas at 300 K and 1 atm if heated to 350 K at 1 atm?,291.67 mL,unit_calculation
2817,"If molarity moles/liter, then how many grams of NaCl are needed to make 3.550 liter of a 1.30 M solution? ",270 grams,unit_calculation
2818,How many diastereomers can #H_3C-CH=CH-CH(OH)CH_3# generate?,4,unit_calculation
2819,How do you  convert 100 g of  #CuSO_4 * 3H_2O# to moles?,0.47 moles,unit_calculation
2820,How many moles are necessary to react completely with four moles of propane in the reaction #C_3H_8 + 5O_2 -&gt; 3CO_2 + 4H_2O#?,20.00 moles,unit_calculation
2821,How many moles are in #4.21 x 10^22# molecules of #SO_3#?,0.07 moles,unit_calculation
2822,"On combustion, 1.0 L of a gaseous compound of hydrogen, carbon, and nitrogen gives 2.0 L of #CO_2#, 3.5 L of #H_2O# vapor, and 0.50 L of #N_2# at STP. What is the empirical formula of the compound?",C2H7N,unit_calculation
2823,What is the mass of 4.50 moles of silver sulfate?,1.40 × 10^3 g,unit_calculation
2824,What is the hydronium ion concentration of a solution whose pH is 4.12? ,7.59 × 10^(-5) M,unit_calculation
2825,"If the pressure of 1.50 L of hydrogen gas at 100 °C decreases from 0.500 atm to 0.115 atm, what is the final volume? Assume temperature remains constant at 3.45 L.",6.52 L,unit_calculation
2826,"If 37.5 mol of an ideal gas occupies 38.5 Lat 85.00°C, what is the pressure of the gas?",28.64 atm,unit_calculation
2827,"Part A The rate constant for a certain reaction is k = #7.00xx10^-3# #s^-1#. If the initial reactant concentration was 0.600 M, what will the concentration be after 19.0 minutes?",2.05 × 10^(-4) M,unit_calculation
2828,"A compound contains only an unknown metal and chlorine. If analysis shows 41.65 grams of the compound contain 14.18 grams of chlorine, what is the % of the metal in the compound?",65.95%,unit_calculation
2829,What is the concentration with respect to sodium hydroxide if a #10*g# mass of same is dissolved in a #1*L# volume of solution?,0.25 M,unit_calculation
2830,"


The specific heat of silver is O.057 cal/g C 


How much heat is given off when 1.25 grams of silver is cooled from 100.0 C to 80.0 C? ",1.43 cal,unit_calculation
2831,What is the oxidation number of #CR_2# in #(NH_4)_2Cr_2O_7#?,+6,unit_calculation
2832,What is the #pH# of a #0.055*mol*L^-1# solution of sulfuric acid in water?,0.96,unit_calculation
2833,What is the maximum number of moles of #KClO_3# that could form in the combination of 6.0 moles of #Cl_2# with 9.0 moles of #KOH#?,9.0 moles,unit_calculation
2834,How many #Mg^(2+)# ions are present in 3.00 moles of #MgCl_2#?,1.81 × 10^24,unit_calculation
2835,How many moles are in 6.0 grams of carbon-12?,0.50 moles,unit_calculation
2836,"The molar quantities of THREE GASES sum to #1.02*mol#.  What pressure would result if the gases were heated to #301*K#, and confined to a #30*L# volume?",0.84 atm,unit_calculation
2837,"If a 25.0 mL of gas is collect at 20.0°C in a closed flexible container, what volume would the gas occupy if the temperature is raised to 45.0°C?",27.1 mL,unit_calculation
2838,"What is the molarity of a 50% rubidium hydroxide solution #""(w/w)""# whose density is #1.74*g*mL^-1#?",8.50 M,unit_calculation
2839,How many moles of #S# are in 2 moles of #Al_2S_3#?,6.00 moles,unit_calculation
2840,A 16.0 L gas cylinder is filled with 7.60 moles of gas. The tank is stored at #27^oC#. What is the pressure in the tank? ,11.69 atm,unit_calculation
2841,A 65.0-mL sample of 0.513 M glucose (#C_6H_12O_6#) solution is mixed with 140.0 mL of 2.33 M glucose solution. What is the concentration of the final solution? ,1.7 mol/L,unit_calculation
2842,How many nitrogen atoms are in #Ca(NO_3)_2#?,2,unit_calculation
2843,"The molecular weight of Na is 58.44 grams/mole. To prepare a 0.50 M solution:  how many grams of NaCI would you need  in 1,000 mL of water?",29.22 grams,unit_calculation
2844,A reaction mixture initially contains 2.8 M #H_2O# and 2.6 M #SO_2#.  How do you determine the equilibrium concentration of #H_2S# if Kc for the reaction at this temperature is #1.3 xx 10^-6#?,0.12 M,unit_calculation
2845,"How much (in #""L""#) of a #""1.2-M""# #""NaCl""# solution must be used to dilute to create #""1 L""# of a #""0.12-M""# #""NaCl""# solution?",0.10 L,unit_calculation
2846,"How would you use the Henderson-Hasselbalch equation to calculate the pH of 
a solution that is 0.17 M in HCHO_2 and 0.10 M in NaCHO2?
",3.51,unit_calculation
2847,"If you started with 7.461 g of magnesium metal, how much oxygen would be consumed during combustion?",4.91 g,unit_calculation
2848,What is the mass of 5.99 mole of carbon monoxide? ,263.56 g,unit_calculation
2849,"How many grams of hydrogen peroxide #H_2O_2# must be added to 1,500 ml of water to produce a concentration of 1.33 M?",70.05 grams,unit_calculation
2850,How many grams of Al are in 4.70 moles? ,126.81 grams,unit_calculation
2851,How many moles is 135 L of ammonia gas at STP?,6.02 moles,unit_calculation
2852,It takes 78.2 J to raise the temperature of 45.6 grams of lead by 13.3 C. What is the specific heat of lead?,0.13 J/(g * ℃),unit_calculation
2853,"An ideal gas sample is confined to 3.0 L and kept at 27°C. If the temperature is raised to 77°C and the initial pressure was 1500 mmHg, what is the final pressure?",1750 mmHg,unit_calculation
2854,The pH of a soft drink is determined to be 4.0. What is the #[OH^-]# of the drink?,1.00 × 10^(-10) M,unit_calculation
2855,What is the molarity of a solution in which there are 25 gms of #Na_2SO_4# in 500 mL solution?,0.35 mol/L,unit_calculation
2856,"What is the partial pressure of #""CO""_2# in a container that holds 5 moles of #""CO""_2#, 3 moles of #""N""_2#, and 1 mole #""H""_2# and has a total pressure of 1.05 atm?",0.58 atm,unit_calculation
2857,What is the oxidation state of each individual carbon atom in C2O4^(-2)?,+3,unit_calculation
2858,"If a gas at a temperature of 25.0°C has a volume of 5.21 L, what will the volume be if the gas is cooled to a temperature of -25.0°C? ",4.33 L,unit_calculation
2859,How many grams of silver chloride are produced from 5.0 g of silver nitrate reacting with an excess of barium chloride in the reaction #2AgNO_3 + BaCl_2 -&gt; 2AgCl + Ba(NO_3)_2#?,4.2 grams,unit_calculation
2860,"If enough of a monoprotic acid is dissolved in water to produce a 0.0150 M solution with a pH of 6.05, what is the equilibrium constant tor the acid?",5.3 × 10^(-11),unit_calculation
2861,A gas has a pressure of 6.58 kPa at 539 K. What will be the pressure at 211 K if the volume does not change? ,2.58 kPa,unit_calculation
2862,"Acontainer originally contains 34 moles of oxygen gas at a volume of 2.4 L. If the container has 12 more grams of oxygen gas pumped into it, what will be in the new volume of the container? Assume constant temperature and pressure.",2.43 L,unit_calculation
2863,How many mols #CaCO_3# can be dissolved in .0250 mol #HCl# in the equation #CaCO_3 + 2HCl -&gt; CaCl_2 + H_2O + CO_2#?,0.01 moles,unit_calculation
2864,"What is the oxidation number of the #""Mo""# in #""MoO""_4^(2-)#?",+6,unit_calculation
2865,How many moles are there in 28 grams of #CO_2#?,0.64 moles,unit_calculation
2866,How many moles of ammonium sulfate can be made from the 30.0 reaction of mol of #NH_3# with #H_2SO_4# according to #2NH_3 + H_2SO_4 -&gt; (NH_4)_2SO_4#?,15.00 moles,unit_calculation
2867,What mass of water will be produce if #11.6*mg# of butane are completely combusted?,17.97 mg,unit_calculation
2868,"What mass of water, #H_2O#, can be produced from 150 grams of ammonia, #NH_3#?",238 grams,unit_calculation
2869,How many grams of #(NH_4)_2SO_4# are present in .100 moles of #(NH_4)_2SO_4# ?,13.21 grams,unit_calculation
2870,"A sample of gas at #""31""^@""C""# has a pressure of #""745 Torr""#. What is the pressure if the temperature is increased to #""78""^@""C""#?",860.18 torr,unit_calculation
2871,A certain gas occupies a volume of 550.0 mL at STP. What would its volume be at 27°C and 125.0 kPa?,0.48 L,unit_calculation
2872,What is the molarity of a solution containing 4.0 moles of NaOH in 2.0 L of solution? ,2.00 M,unit_calculation
2873,What would be the mass of a sample containing 0.7 mol of pure tungsten? ,128.69 grams,unit_calculation
2874,"A solution containing 10.0 g of an unknown liquid and 90.0 g water has a freezing point of -3.33° C. Given #K_f# = 1.86°C/m for water, what is the molar mass of the unknown liquid? ",62.06 g/mol,unit_calculation
2875,How do you balance #C_2H_5OH(l) + O_2(g) -&gt; CO_2(g) + H_2O(g)# and determine the mass of #CO_2# produced from the combustion of 100.0 g ethanol?,191 g,unit_calculation
2876,How many grams of manganese (IV) oxide are needed to make 5.6 liters of a 2.1 M solution?,1000 grams,unit_calculation
2877,What is the mass in #3.01 * 10^23# molecules of #F_2#?,18.99 grams,unit_calculation
2878,"A hydrate containing aluminium sulphate has the formula #""Al""_2 (""SO""_4)_3 * x""H""_2 ""O""# and it contains 11.11% of aluminium by mass. Calculate the value of #x# in the hydrate formula.
?",8,unit_calculation
2879,"


The reversible chemical reaction
A+B⇌C+D
has the following equilibrium constant:
Kc=[C][D][A][B]=1.8


What is the final concentration of D at equilibrium if the initial concentrations are [A] = 1.00 M and [B] = 2.00 M ?",0.65 M,unit_calculation
2880,If 525 mL of 0.80 M HCl solution is neutralized with 315 mL of Sr(OH)2 solution what is the molarity of the Sr(OH)2? __ HCl + __ Sr(OH)2  __ SrCl2 + __ H2O,0.67 M,unit_calculation
2881,What is the mass of #4.22 x 10^23# atoms of lead?,145.25 g,unit_calculation
2882,How many moles of carbon dioxide is formed when 4.0 moles of carbonic acid decomposes (water is the other product)?,4.0 moles,unit_calculation
2883,"In the reaction #H_2(g) + F_2(g) -&gt;2HF(g)#, how many grams of #HF# gas are produced as 5 mol of fluorine react with excess #H_2#?",100 grams,unit_calculation
2884,"What is the volume occupied by a #91.8*g# mass of carbon dioxide that is heated to #517.2*K#, and subjected to a pressure of #287*""Torr""#?",235 L,unit_calculation
2885,What is the molarity of an #H_2SO_4# solution if 0.25 liter of the solution contains 0.75 mole of #H_2SO_4#? ,3.00 mol/L,unit_calculation
2886,How many moles of #MgS_2O_3# are in 241 g of the compound?,1.77 moles,unit_calculation
2887,What is the pressure exerted by 1.2 mol of a gas with a temperature of 20°C and a volume of 9.5 L?,3.03 atm,unit_calculation
2888,How many moles of #ZnCl# are in 100 mL of 0.300 M solution?,0.03 moles,unit_calculation
2889,"


A certain flexible weather balloon contains helium gas at a volume of 855 L. Initially, the balloon is at sea level where the temperature is 25 C and the barometric pressure 730 torr. The balloon then ises to an a titude of 6000 ft, where the pressure is 605 torr and the temperature is 15 C. 


If given the following, what is the change in volume of the balloon as it ascends from sea level to 6000 ft?",124.72 L,unit_calculation
2890,What is the concentration of hydronium ions in a solution at 25°C with a pH of 4.282? ,5.22 × 10^(-5) M,unit_calculation
2891,How much heat is required to raise the temp of 654 g of water from 34.5°C to 89.7°C?,150.94 kJ,unit_calculation
2892,"How much energy would it take to melt 1 aluminum soda can if the can starts out at 20°C, melts at 660°C, and has a mass of 14 g?",8064.00 J,unit_calculation
2893,"


density = 1.202 g/ml


What is the molal concentration of lead nitrate in 0.726 M #Pb(NO_3)_2#?  ",0.76 m,unit_calculation
2894,How many grams of #H_3PO_4# are in 175 mL of a 3.5 M solution of #H_3PO_4#? ,60.02 grams,unit_calculation
2895,How many moles of argon atoms are present in 11.2 L of argon gas at STP? ,0.50 moles,unit_calculation
2896,How would you find the number of grams of CO2 that exert a pressure of 785 torrs at a volume of 32.5 L and a temperature of 32 degrees C?,58.96 grams,unit_calculation
2897,What is the percent yield if 4.0 moles of #NaCl# are obtained when 5.0 moles of #NaOH# react with 6.0 moles of #HCl# in the reaction #NaOH + HCl -&gt; NaCl + H_2O#? ,80.00%,unit_calculation
2898,"Given that #DeltaG# for the reaction #4NH_(g) + 5O_2(g) -&gt; 4NO(g) + 6H_2O(g)# is -957.9 kJ, what is #DeltaG)f# of #H_2O#? ",-228.56 kJ,unit_calculation
2899,What is the molarity of a NaOH solution if 28.50 mL are needed to titrated a 0.7154 g sample of KHP? ,0.12 M,unit_calculation
2900,Stomach acid has a pH of about 2.  What is the pH of an antacid that is used to neutralize stomach acid?,9.91,unit_calculation
2901,"


Eq. 1 #2Zn(s)+O_2(g)rarr2ZnO(s)# #DeltaH=-696.0#kJ/mol
Eq. 2 #O_2(g)+2H_2(g)rarr2H_2O(l)# #DeltaH=-571.6#kJ/mol
Eq. 3 #Zn(s)+2HCl(g)rarrZnCl_2(s)+H_2(g)# #DeltaH=-231.29#kJ/mol
#ZnO(s)+2HCl(g)rarrZnCl_2(s)+H_2O(l)#


What is the change in enthalpy for the final reaction?
",-169.1 kJ/mol,unit_calculation
2902,"A gas has a volume of 400 mL at STP. If the temperature is held constant, what volume would the gas occupy at room temperature of 1.5 atm? ",266.67 mL,unit_calculation
2903,How do I calculate the following quantity? Volume of 2.106 M copper (II) nitrate that must be diluted with water to prepare 670.2 mL of a 0.8351 M solution?,266 mL,unit_calculation
2904,Does anyone know the value for the standard enthalpy of formation of liquid nitric acid HNO3 ?,-207.36 kJ/mol,unit_calculation
2905,A current of 4.71 A is passed through a #Pb(NO_3)_2# solution for 1.80 hours. How much lead is plated out of the solution?,32.8 g,unit_calculation
2906,"Consider this chemical reaction: #H_2(g) + I_2(g) rightleftharpoons 2HI(g)#.  At equilibrium in a particular experiment, the concentrations of H2, I2, and HI were 0.15 M, 0.033 M, and 0.55 M, respectively.  What is the value of #K_(eq)# for this reaction?",61.11,unit_calculation
2907,"The solubility product constant for #""Mg(OH)""_2# is #1.8 × 10^""-11""#. What would be the solubility of #""Mg(OH)""_2# in 0.345 M #""NaOH""#?",1.5 × 10^(-10) mol/L,unit_calculation
2908,84.27 grams of hexane combusts with excess oxygen to form carbon dioxide and water. What mass of water in grams will be produced?,123.4 g,unit_calculation
2909,"What mass in kg of #""CuFeS""_2""# ore is required to obtain #""325 g""# of pure copper?",0.94 kg,unit_calculation
2910,"Ten grams of iron cooled from 60.4 °C to 35.0°C, and released 114 J of heat in the process. What is the specific heat of iron?",0.45 J/(g * ℃),unit_calculation
2911,17.2 grams #MgO# are produced according to the following equation: #2Mg + O_2 -&gt; 2MgO#. How many grams of oxygen #O_2# must have been consumed?,6.83 grams,unit_calculation
2912,What is the oxidation number of O in the ion OH-? ,-2,unit_calculation
2913,How much energy is needed to raise the temperature of 2.0 g of water by 5.0°C? ,41.80 J,unit_calculation
2914,What is the mass of one mole of magnesium nitrate #Mg(NO_3)_2#?,148.26 grams,unit_calculation
2915,A #89.9# g sample of dinitrogen monoxide is confined in a #3.65#-L vessel. What is the pressure (in atm) at #110# degrees Celsius?,17.59 atm,unit_calculation
2916,What is the molarity of hydrogen ions in a 2.7 M solution of the strong acid #HCl#?,2.70 M,unit_calculation
2917,Hydrogen was passed over heated 2g copper oxide till only copper was left. The mass of copper obtained was was 1.6 grams.  What is the percentage of oxygen in copper oxide?,20.00%,unit_calculation
2918,What amount of heat is required to completely melt a 29.95-gram sample of #H_2O(s)# at 0° C?,1.00 × 10^4 J,unit_calculation
2919,What is the theoretical yield of #Li_3N# in grams when 12.5 g of Li ls heated with 34.1 g of #N_2#?,20.91 grams,unit_calculation
2920,"


How much platinum metal can be produced from a #15*mol# quantity of #""ammonium hexachloroplatinate(IV)""# salt?


Given the reaction...
#""  ""#
#3(NH_4)_2PtCl_6(s) + Delta rarr 3Pt(s) + 2NH_4Cl(s) + 2N_2(g) +16HCl(g)#
#"" ""#
Can you address the following question?
",15 moles,unit_calculation
2921,What is the mass of one mole of hydrogen?,2.00 g,unit_calculation
2922,How many valence electrons are transferred from the calcium atom to iodine in the formation of the compound calcium iodide?,2,unit_calculation
2923,The heat of fusion for water is 80. cal/g. How many calories of heat are needed to melt a 35 g ice cube that has a temperature of 0 C?,2.80 × 10^3 calories,unit_calculation
2924,What is the pH of a .500 M solution of #HNO_3#?,0.30,unit_calculation
2925,How many grams of silver nitrate are needed to prepare 250 mL of standard 0.100 M silver nitrate solution? ,4.2 grams,unit_calculation
2926,What is the molarity of the chloride ion in 250 mL of a solution containing 1.90 g of #MgCl_2#?,0.16 M,unit_calculation
2927,"If 82.9 mL of lead(II) nitrate solution reacts completely with excess sodium iodide solution to yield 0.179 g of precipitate, what is the molarity of lead(II) ion in the original solution?",4.68 × 10^(-3) mol/L,unit_calculation
2928,4 gms of hydrogen are ignited with 4 gms of oxygen. the weight of water formed ?,4.50 g,unit_calculation
2929,"If 5.49 mol of ethane (#C_2H_6#) undergoes combustion according to the unbalanced equation #C_2H_6+O_2-&gt;CO_2+H_2O#,  how much oxygen is required?",19.2 mol,unit_calculation
2930,A gas sample has a volume of 225 mL at 122 kPa. What will its volume be at 101 kPa?,271.78 mL,unit_calculation
2931,What volume would a MASS of #3.60*g# hydrogen gas occupy under standard conditions?,39.46 L,unit_calculation
2932,"Given the equation: 2C8 H18 + 25 O2  --&gt; 16 CO2 + 18 H2O, what is the volume of 02 with 49.5 g of H20?

",91.74 L,unit_calculation
2933,A sample of compressed methane has a volume of 648 mL at a pressure of 503 kPa. To what pressure would the methane have to be compressed in order to have a volume of 216 mL?,1509.00 kPa,unit_calculation
2934,How many moles of #Cl# are in 2.7 mol #CaCl_2#?,5.4 moles,unit_calculation
2935,"A gas occupies #""67. cm""^3# at #9.38 × 10^4color(white)(l)""Pa""# and 22 °C. What is its volume at #10.6 × 10^5color(white)(l)""Pa""# and 29 °C?",6.07 cm^3,unit_calculation
2936,"At #""NTP""# what is the mass of a #0.448*L# volume of dinitrogen gas?",0.52 grams,unit_calculation
2937,How many moles are present in a 34.0 g sample of iron metal? ,34.0 moles,unit_calculation
2938,What is the volume of 0.153 grams of hydrogen gas at 23.0°C and 88.5 kPa?,2.07 L,unit_calculation
2939,A 20-milliliter sample of 0.60 M HCI is diluted with water to a volume of 40 milliliters. What is the new concentration of the solution?,0.30 M,unit_calculation
2940,What amount of energy is used when 33.3 grams of ice at 0.00 °C is converted to steam at 150.0 °C?,103.68 kJ,unit_calculation
2941,"How many moles of sodium hydroxide is contained in a #65.0*mL# volume of #""sodium hydroxide""# that is #2.20*mol*L^-1# with respect to the base?",0.14 moles,unit_calculation
2942,"What is the oxidation number of Cr in Cr2(SO4)3? 
",+3,unit_calculation
2943,Beaker A contains a 10% salt solution. What percent water would it contain? ,90.00%,unit_calculation
2944,How many moles of oxygen gas will be formed from 6.45 g of potassium chlorate? ,0.08 moles,unit_calculation
2945,How to calculate the number of moles in 6.6 grams of ascorbic acid vitamin C equals C6H8O6 equals 176 grams / moles?,0.04 moles,unit_calculation
2946,How many moles are in 110.025 g of #CO_2#?,2.5 moles,unit_calculation
2947,"How many moles of Ca2+ are present in 5.67 moles of calcium phosphate? I""m not sure how to approach the problem. ",17.01 moles,unit_calculation
2948,What is the mass of #6*mol*H_2S# molecules?,192.00 grams,unit_calculation
2949,What volume of #SO_2# has the same number of molecules as 24.0 L of #CO_2# when both are at STP?,24.00 L,unit_calculation
2950,What is the molality of #NaCl# if the freezing point of a #NaCl# solution is -5.58 C°?,1.50 mol/kg,unit_calculation
2951,How many grams of phosgenite can be obtained from 13.0 g of #PbO# and 13.0 g #NaCl# in the presence of excess water and #CO_2#?,15.89 grams,unit_calculation
2952,"If 20.0 g of #N_2# gas has a volume of 0.40 L and a pressure of 6.0 atm, what is its Kelvin temperature? ",40.92 Kelvin,unit_calculation
2953,"The following reaction is observed in a lab experiment: #A + 2B -&gt; C + D#
In this experiment, it required 750 s for the concentration of #C# to change from 0.333 M to 0.750 M. What is the rate of the reaction?  ",5.6 × 10^(-4) M/s,unit_calculation
2954,A chemistry student finds that 72.05 grams of carbon were produced in a chemical reaction. How many moles of carbon were produced during this reaction? ,6.00 moles,unit_calculation
2955,"#CO_2# gas, in the dry state, may be produced by heating calcium carbonate. #CaCO_3 (s)DeltaCaO(s) + CO_2(g)#. What volume of #CO_2#, collected dry at 55 C and a pressure of 774 torr, is produced by complete thermal decomposition of 10.0 g of #CaCO_3#?",2.75 L,unit_calculation
2956,"What is the mass, in grams, of 2.50 moles of iron(II) hydroxide, #Fe(OH)_2#?",224.65 grams,unit_calculation
2957,"Given an aqueous solution in which the #[H^+]=5.0*10^-3# #M#, what is the molar hydroxide ion concentration? ",2.0 × 10^(-12) M,unit_calculation
2958,"Given a #0.450*g# mass of lead nitrate, what mass of sodium iodide is required to precipitate the metal as it iodide salt? ",0.45 g,unit_calculation
2959,What is the mole fraction of #NaCl# if 117 g of it is dissolved in 180 mL of water?,16.83 M,unit_calculation
2960,"#""2659 J""# of heat energy are required to heat a substance with a mass of #""24.25 g""# from #""23.7""^@""C""# to #""163.5""^@""C""#. What is its specific heat capacity?",784.33 J/(kg * ℃),unit_calculation
2961,What is the mass of #9.34 * 10^24# molecules of water?,279.4 g,unit_calculation
2962,A cylinder containers 27.5 L of oxygen gas at a pressure of 2.0 atm and a temperature of 320K. How much gas (in moles) is in the cylinder?,2 moles,unit_calculation
2963,"How many moles of aluminium cations are present in #""5.1 g""# of aluminium oxide?",0.10 moles,unit_calculation
2964,"What is chloride ion concentration when....?


.... a #20*mL# volume of #""aluminum sulfate""# at #0.20*mol*L^-1# concentration is mixed with a #20*mL# volume of #""barium chloride""# at #6.6*mol*L^-1# concentration?


",6.60 mol/L,unit_calculation
2965,"


A child has a toy balloon with a volume of 1.80 liters. The temperature of the balloon when it was filled was 20° C and the pressure was 1.00 atm. If the child were to let go of the balloon and it rose 3 km into the sky where the pressure is 0.667 atm and the temperature is -10° C..... 


Given the following, what would the new volume of the balloon be?",2.42 L,unit_calculation
2966,How many liters of a solution containing 45% acid must be mixed with a solution containing 60% acid to obtain 40 liters of a 48% acid solution? ,32.00 liters,unit_calculation
2967,How many grams of NaCl are present in 350 mL of 0.020 M NaCL solution? (Remember that 1 mole NaCL = 58.44 grams g/mole.)?,0.41 grams,unit_calculation
2968,The heat of vaporization of water is 540 cal/g. How many calories would be needed to convert 3 moles of water to vapor?,29176.20 calories,unit_calculation
2969,"For the reaction represented by the equation #Cl_2 + 2KBr -&gt; 2KCl + Br_2#, how many grams of potassium chloride can be produced from 300. g each of chlorine and potassium bromide?",187.94 grams,unit_calculation
2970,"How much heat is required to melt 52.8 g of water?
",17611.44 J,unit_calculation
2971,How many moles are present in #2.1 * 10^24# atoms of calcium?,3.49 moles,unit_calculation
2972,What volume is expressed by a #1*g# mass of oxygen gas under standard conditions?,1.14 L,unit_calculation
2973,A solution has a pOH of 6.39.  What is the solutions pH?  (You must answer to the correct number of s.d.'s),7.61,unit_calculation
2974,An experiment shows that a 252 mL gas sample has a mass of 0.433 g at a pressure of 760 mm Hg and a temperature of 34 degrees C.  What is the molar mass of the gas? ,43.29 g/mol,unit_calculation
2975,A student mixes 0.79 grams of sodium carbonate into 50 mL of water. What is the molarity of the sodium carbonate solution?,0.15 M,unit_calculation
2976,Glucose is an important sugar in many biochemical reactions. What is the molarity of a solution that contains 500 grams of glucose (Molecular weight 180.16 g/mol) in 0.72 liters of solution?,3 mol/L,unit_calculation
2977,How many milliliters of a 2.5 M #MgCl_2# solution contain 17.5 g #MgCl_2#?,73.52 milliliters,unit_calculation
2978,"What is the temperature change in 224 g of water upon the absorption of 55 kJ of heat, the specific heat of water is 4.18 J/g °C?",58.7 ℃,unit_calculation
2979,"What is the density, in g/L, of #CO_2# gas at 27°C and 0.50 atm pressure?",0.89 g/L,unit_calculation
2980,"How would you calculate the standard enthalpy change for the following reaction at 25 °C:
H2O (g) + C (graphite)(s) --&gt; H2 (g) + CO (g)?",-131.29 kJ,unit_calculation
2981,What is the pressure exerted by 32.00 g of Oxygen gas in a 20. L container at 30.00 C? Use R = 0.0821 L atm/mol k?,1.24 atm,unit_calculation
2982,What is the pH of a 0.090 M #HCl# solution?,1.05,unit_calculation
2983,"What is the pH of #10^(-2)# #""M HCl""# solution?",2.00,unit_calculation
2984,What volume of 1 M sulfuric acid is needed to titrate a 12 ml sample of 0.45 M NaOH?,2.70 mL,unit_calculation
2985,"In the reaction where 1 Na+, 1 C4H8O, 1 H-, 1 C6H2F3NO2, 1 C5H4N2S yield HF, C11H5F2N3O2S, H-, Na+, C4H8O, what is the required stoichiometric coefficient for C11H5F2N3O2S?",1,stoichiometric_coefficients
2986,"Based on the listed reactants (3 C6H15N, 3 CH2Cl2, 3 C26H23NO3S, 3 C4H5ClO) and products (C30H27NO4S, C6H15N, HCl, CH2Cl2), compute the stoichiometric quantity of HCl.",3,stoichiometric_coefficients
2987,"Based on the listed reactants (4 C6H5Cl2NO, 4 C12H14ClNO3, 4 H2) and products (C6H5Cl2NO, C12H16ClNO3), compute the stoichiometric quantity of C12H16ClNO3.",4,stoichiometric_coefficients
2988,"Consider the reaction with reactants 1 Cl-, 1 HCl, 1 C6H12O, 1 C8H10 forming products HCl, Cl-, C14H22O. What stoichiometric quantity corresponds to C14H22O?",1,stoichiometric_coefficients
2989,"Determine how many stoichiometric units of HCl are produced from the reaction involving 5 C5H12O2, 5 H-, 5 H2O, 5 Na+, 5 C7H4ClN3S, 5 C4H8O.",5,stoichiometric_coefficients
2990,"Reactants: 5 C6H10ClNO, 5 CH2Cl2, 5 HCl, 5 C22H22N2O, 5 C6H15N
Products: C6H15N, HCl, CH2Cl2, C28H31N3O2, HCl
What is the stoichiometric coefficient of C28H31N3O2?",5,stoichiometric_coefficients
2991,"From the reaction defined by reactants 4 H2, 4 C21H26N2O3S, 4 H4B-, 4 Na+ and products Na+, C21H28N2O3S, H4B-, calculate the stoichiometric quantity of C21H28N2O3S.",4,stoichiometric_coefficients
2992,"In the reaction where 2 H4B-, 2 CH4O, 2 C17H17NO4, 2 H2, 2 H2O, 2 H2, 2 Na+ yield CH4O, H2, C17H19NO4, H2O, H4B-, Na+, what is the required stoichiometric coefficient for C17H19NO4?",2,stoichiometric_coefficients
2993,"Given the following reaction:
Reactants: 5 C2H4BrNO, 5 C18H13ClF3N3O2, 5 K+, 5 K+, 5 C3H6O, 5 CO3-2
Products: K+, C20H16ClF3N4O3, CO3-2, K+, C3H6O, HBr
Determine the stoichiometric amount of C20H16ClF3N4O3.",5,stoichiometric_coefficients
2994,"Based on the listed reactants (4 C3H7NO, 4 C12H14ClF3, 4 Cs+, 4 C17H21NO3, 4 CO3-2, 4 Cs+) and products (CO3-2, C29H34F3NO3, C3H7NO, Cs+, Cs+, HCl), compute the stoichiometric quantity of HCl.",4,stoichiometric_coefficients
2995,"From the reaction defined by reactants 5 C7H6FN, 5 K+, 5 HO-, 5 C5H9NO, 5 C13H16N2 and products K+, C20H22FN3, C5H9NO, HO-, calculate the stoichiometric quantity of C20H22FN3.",5,stoichiometric_coefficients
2996,"For the chemical transformation involving 4 C8H19N, 4 C17H20N2, 4 H2O, 4 C3H7BrO, 4 C4H8O2 → HBr, H2O, C8H19N, C20H26N2O, C4H8O2, what is the stoichiometric coefficient associated with C20H26N2O?",4,stoichiometric_coefficients
2997,"In the reaction where 3 HCl, 3 C7H8, 3 C6H13NO2S, 3 C8H19N, 3 C16H15NO2S yield C22H28N2O4S2, HCl, C7H8, C8H19N, what is the required stoichiometric coefficient for C22H28N2O4S2?",3,stoichiometric_coefficients
2998,"Determine how many stoichiometric units of C21H26N4O3 are produced from the reaction involving 5 C15H21NO3, 5 C6H5N3.",5,stoichiometric_coefficients
2999,"Consider the reaction with reactants 2 C2H2IN, 2 C2H5O-, 2 C11H13NO2, 2 C2H6O, 2 Na+ forming products C2H5O-, Na+, C13H14N2O2, HI, C2H6O. What stoichiometric quantity corresponds to C13H14N2O2?",2,stoichiometric_coefficients
3000,"From the reaction defined by reactants 3 Na+, 3 CO3-2, 3 Na+, 3 C7H8O2, 3 C7H4ClFO, 3 C4H9NO, 3 CH2Cl2, 3 H2O and products Na+, CO3-2, CH2Cl2, H2O, Na+, HF, C14H11ClO3, C4H9NO, calculate the stoichiometric quantity of HF.",3,stoichiometric_coefficients
3001,"Using the given reaction specification:
Reactants: 2 C2H6OS, 2 Cs+, 2 Cs+, 2 HCl, 2 C4H2ClIN2, 2 CO3-2, 2 H2O, 2 C20H15N3O
Products: Cs+, HCl, CO3-2, C24H16IN5O, Cs+, C2H6OS, HCl, H2O
Identify the stoichiometric amount of C24H16IN5O.",2,stoichiometric_coefficients
3002,"Determine how many stoichiometric units of C18H23NO4 are produced from the reaction involving 2 C7H13BrO2, 2 C11H10NO2-, 2 C10H9NO2, 2 O.",2,stoichiometric_coefficients
3003,"Consider the reaction with reactants 3 H2O, 3 Pd+2, 3 C2H3O2-, 3 CHO3-, 3 Na+, 3 C20H19BrN2O2, 3 C6H14N2, 3 C2H3O2-, 3 Na+, 3 C4H9O-, 3 C7H8 forming products C7H8, C4H9O-, C2H3O2-, Pd+2, CHO3-, Na+, C2H3O2-, H2O, HBr, C26H32N4O2, Na+. What stoichiometric quantity corresponds to HBr?",3,stoichiometric_coefficients
3004,"From the reaction defined by reactants 5 C2H3N, 5 C8H5ClF3NO, 5 C6H15N, 5 C10H14O5, 5 CKN and products C2H3N, HCl, C6H15N, CKN, C18H18F3NO6, calculate the stoichiometric quantity of HCl.",5,stoichiometric_coefficients
3005,"Using the given reaction specification:
Reactants: 4 Na+, 4 CHO3-, 4 H2O, 4 HCl, 4 C9H7ClN4, 4 C13H10FN3O
Products: H2O, CHO3-, HCl, HCl, C22H16FN7O, Na+
Identify the stoichiometric amount of C22H16FN7O.",4,stoichiometric_coefficients
3006,"In the reaction where 2 H-, 2 C7H7Br, 2 C11H10Cl2N2O, 2 C3H7NO, 2 C4H8O2, 2 Na+ yield C3H7NO, C4H8O2, H-, C18H16Cl2N2O, HBr, Na+, what is the required stoichiometric coefficient for HBr?",2,stoichiometric_coefficients
3007,"What is the balanced stoichiometric coefficient for HBr in the reaction with reactants 5 H-, 5 C8H6BrNO, 5 C3H7NO, 5 Na+, 5 H4N+, 5 Cl-, 5 C9H11NO3 and products C3H7NO, HBr, H-, C17H16N2O4, Na+, Cl-, H4N+?",5,stoichiometric_coefficients
3008,"In the reaction where 3 C12H11BrN4O2, 3 H3N yield HBr, C12H13N5O2, what is the required stoichiometric coefficient for C12H13N5O2?",3,stoichiometric_coefficients
3009,"Using the given reaction specification:
Reactants: 5 C3H6O, 5 C11H8N2
Products: C14H14N2O
Identify the stoichiometric amount of C14H14N2O.",5,stoichiometric_coefficients
3010,"From the reaction defined by reactants 5 C5H9Br, 5 C3H6O, 5 K+, 5 C3H2O2, 5 CO3-2, 5 K+ and products HBr, K+, C3H6O, CO3-2, K+, C8H10O2, calculate the stoichiometric quantity of C8H10O2.",5,stoichiometric_coefficients
3011,"In the reaction where 2 C10H17Br, 2 CH4O, 2 C8H10S, 2 Na yield CH4O, HBr, Na, C18H26S, what is the required stoichiometric coefficient for HBr?",2,stoichiometric_coefficients
3012,"Consider the reaction with reactants 5 C10H15NO2, 5 C3H5ClO3, 5 C5H9ClO3, 5 C3H9N forming products C10H15NO2, C8H17NO3, C3H5ClO3, HCl. What stoichiometric quantity corresponds to HCl?",5,stoichiometric_coefficients
3013,"What is the balanced stoichiometric coefficient for HBr in the reaction with reactants 3 K+, 3 K+, 3 C3H6BrCl, 3 C7H5ClO2, 3 C2H3N, 3 CO3-2 and products K+, HBr, K+, C2H3N, CO3-2, C10H10Cl2O2?",3,stoichiometric_coefficients
3014,"Determine how many stoichiometric units of C15H21NO2S are produced from the reaction involving 1 C3H5Br, 1 C12H17NO2S.",1,stoichiometric_coefficients
3015,"Using the given reaction specification:
Reactants: 4 C4H8O2, 4 CN-, 4 H2O, 4 C2H6O, 4 K+, 4 C, 4 C7H5Br2F
Products: H2O, C8H5BrFN, CBr-, C4H8O2, K+, C2H6O
Identify the stoichiometric amount of CBr-.",4,stoichiometric_coefficients
3016,"Using the given reaction specification:
Reactants: 1 Na+, 1 CH4O, 1 HCl, 1 C8H8N2O3, 1 H2, 1 H4B-
Products: C8H10N2O3, HCl, CH4O, Na+, H4B-
Identify the stoichiometric amount of C8H10N2O3.",1,stoichiometric_coefficients
3017,"Using the given reaction specification:
Reactants: 4 CH3O-, 4 C2H6O4P-, 4 Na+, 4 H, 4 CH4O, 4 C10H12O4, 4 C2HF3O2
Products: Na+, C2HF3O2, CH4O, C12H19O7P, O-, CH3O-
Identify the stoichiometric amount of O-.",4,stoichiometric_coefficients
3018,"Determine how many stoichiometric units of C28H31N5O are produced from the reaction involving 4 C11H18N2, 4 C2H6O, 4 C17H14ClN3O.",4,stoichiometric_coefficients
3019,"What is the balanced stoichiometric coefficient for C12H18BrN3 in the reaction with reactants 4 C6H14N2, 4 C7H8O3S, 4 C4H8O2, 4 H2O, 4 C6H5Br2N and products C12H18BrN3, H2O, C4H8O2, C7H8O3S, HBr?",4,stoichiometric_coefficients
3020,"In the reaction where 2 C3H7NO, 2 H-, 2 C18H16F3NO3, 2 HCl, 2 Na+, 2 C6H12ClN, 2 H2O yield Na+, C3H7NO, H2O, H-, HCl, HCl, C24H27F3N2O3, what is the required stoichiometric coefficient for C24H27F3N2O3?",2,stoichiometric_coefficients
3021,"Determine how many stoichiometric units of HF are produced from the reaction involving 4 Cs+, 4 C7H6BrN3, 4 H2O, 4 CO3-2, 4 Cs+, 4 C4H9NO, 4 Br-, 4 C5H4FN.",4,stoichiometric_coefficients
3022,"Consider the reaction with reactants 4 CHO3-, 4 HF, 4 Na+, 4 C5H5N, 4 CH2Cl2, 4 C14H17NO3 forming products CHO3-, C5H5N, CH2Cl2, C14H18FNO3, Na+. What stoichiometric quantity corresponds to C14H18FNO3?",4,stoichiometric_coefficients
3023,"Using the given reaction specification:
Reactants: 4 C2H4O2, 4 CH4O, 4 C12H16N2O2, 4 C10H17NO3
Products: CH4O, C22H33N3O4, O, C2H4O2
Identify the stoichiometric amount of C22H33N3O4.",4,stoichiometric_coefficients
3024,"What is the balanced stoichiometric coefficient for C18H14F3N5O3 in the reaction with reactants 1 C10H5ClF3N3, 1 C8H10N2O3 and products HCl, C18H14F3N5O3?",1,stoichiometric_coefficients
3025,"Consider the reaction with reactants 2 H-, 2 C4H10O, 2 C21H20ClNO2, 2 H2, 2 H-, 2 H-, 2 Li+, 2 Al+3, 2 H- forming products O, H-, C4H10O, Li+, H-, H-, C21H22ClNO, H-, Al+3. What stoichiometric quantity corresponds to C21H22ClNO?",2,stoichiometric_coefficients
3026,"Based on the listed reactants (3 C4H8O, 3 C12H27ClSn, 3 C4H9Li, 3 C10H9NS) and products (HCl, C4H8O, C22H35NSSn, C4H9Li), compute the stoichiometric quantity of HCl.",3,stoichiometric_coefficients
3027,"Using the given reaction specification:
Reactants: 3 H2O, 3 H2, 3 H4B-, 3 CH4O, 3 C10H11NO, 3 Na+
Products: H2O, CH4O, C10H13NO, H4B-, Na+
Identify the stoichiometric amount of C10H13NO.",3,stoichiometric_coefficients
3028,"For the chemical transformation involving 2 C11H8FIS, 2 Br-, 2 CH3Mg+ → C12H11FS, Br-, IMg+, what is the stoichiometric coefficient associated with C12H11FS?",2,stoichiometric_coefficients
3029,"For the chemical transformation involving 4 C10H8ClN, 4 H-, 4 Na+, 4 C3H7NO, 4 C6H5NO3 → C3H7NO, Na+, C16H12N2O3, H-, HCl, what is the stoichiometric coefficient associated with HCl?",4,stoichiometric_coefficients
3030,"What is the balanced stoichiometric coefficient for C11H16O7 in the reaction with reactants 2 C6H9ClO3, 2 C5H8O4 and products C11H16O7, HCl?",2,stoichiometric_coefficients
3031,"Consider the reaction with reactants 4 CH4O, 4 H2, 4 H3B, 4 C4H8O, 4 C8H7NO4 forming products C4H8O, C8H9NO3, CH4O, O, H3B. What stoichiometric quantity corresponds to C8H9NO3?",4,stoichiometric_coefficients
3032,"Based on the listed reactants (3 C12H12N2O2, 3 H-, 3 Na+, 3 C3H7NO, 3 H4N+, 3 CH3I, 3 Cl-, 3 H2O) and products (C3H7NO, HI, H-, C13H14N2O2, H2O, Cl-, H4N+, Na+), compute the stoichiometric quantity of C13H14N2O2.",3,stoichiometric_coefficients
3033,"In the reaction where 1 C3H7NO, 1 C10H20N2O, 1 C8H19N, 1 HCl, 1 C9H8FNO2, 1 HCl yield C8H19N, HCl, HCl, C3H7NO, HF, C19H27N3O3, what is the required stoichiometric coefficient for HF?",1,stoichiometric_coefficients
3034,"From the reaction defined by reactants 4 C18H16BrFOS, 4 C5H13NO and products HBr, C23H28FNO2S, calculate the stoichiometric quantity of HBr.",4,stoichiometric_coefficients
3035,"In the reaction where 2 Na+, 2 C6H14, 2 C2H6O, 2 C2H6S, 2 HO, 2 HO-, 2 H2O2, 2 C8H16O, 2 H3B, 2 H2O yield C2H6O, H2O, Na+, O-, H2O2, C2H6S, C6H14, C8H18O2, H3B, what is the required stoichiometric coefficient for C8H18O2?",2,stoichiometric_coefficients
3036,"Using the given reaction specification:
Reactants: 5 C7H8O3S, 5 CO3-2, 5 C3H7NO, 5 K+, 5 H2O, 5 K+, 5 C6H4BrFN2O2
Products: H2O, K+, C3H7NO, CO3-2, K+, C13H11BrN2O5S, HF
Identify the stoichiometric amount of C13H11BrN2O5S.",5,stoichiometric_coefficients
3037,"Using the given reaction specification:
Reactants: 4 C4H8O, 4 C10H13NO3, 4 H2O, 4 Na+, 4 C8H7ClO, 4 HO-
Products: C4H8O, H2O, HCl, HO-, Na+, C18H19NO4
Identify the stoichiometric amount of HCl.",4,stoichiometric_coefficients
3038,"Based on the listed reactants (2 C15H18O5, 2 CH2Cl2) and products (C15H16O5, H2, CH2Cl2), compute the stoichiometric quantity of C15H16O5.",2,stoichiometric_coefficients
3039,"What is the balanced stoichiometric coefficient for C22H34N6S2 in the reaction with reactants 1 C19H31ClN4, 1 C3H4N2S2, 1 HCl and products HCl, C22H34N6S2, HCl?",1,stoichiometric_coefficients
3040,"What is the balanced stoichiometric coefficient for N2 in the reaction with reactants 4 C23H17F4N3O, 4 CH4O, 4 H2 and products C23H19F4NO, N2, CH4O?",4,stoichiometric_coefficients
3041,"From the reaction defined by reactants 3 H2O, 3 C3H7NO, 3 Na+, 3 C2H5I, 3 H-, 3 C10H9NO2 and products HI, C12H13NO2, H-, C3H7NO, H2O, Na+, calculate the stoichiometric quantity of C12H13NO2.",3,stoichiometric_coefficients
3042,"Given the following reaction:
Reactants: 4 Zn+2, 4 C4H9Li, 4 H2O, 4 C7H3BrF4O, 4 C6H14, 4 Cl-, 4 C4H8O, 4 C15H16F2N2, 4 Cl-
Products: Cl-, Zn+2, C4H9Li, Cl-, HBr, C22H18F6N2O, H2O, C4H8O, C6H14
Determine the stoichiometric amount of HBr.",4,stoichiometric_coefficients
3043,"For the chemical transformation involving 3 C7H6FNO2S, 3 C5H5N, 3 C3H5ClO2 → HCl, C10H10FNO4S, C5H5N, what is the stoichiometric coefficient associated with C10H10FNO4S?",3,stoichiometric_coefficients
3044,"From the reaction defined by reactants 3 C5H5N, 3 C4H11NO, 3 H-, 3 C6H4F2N2O2, 3 Na+ and products H-, C5H5N, C10H14FN3O3, Na+, HF, calculate the stoichiometric quantity of HF.",3,stoichiometric_coefficients
3045,"In the reaction where 3 H, 3 CH3Li, 3 C13H22O4 yield C14H26O4, Li, what is the required stoichiometric coefficient for Li?",3,stoichiometric_coefficients
3046,"From the reaction defined by reactants 2 H2, 2 C7H8, 2 C2H6S, 2 C19H31NO5, 2 HCl, 2 H3B, 2 CH4O, 2 C18H31NO4S and products CH4O, HCl, C19H33NO5, H3B, C18H31NO4S, C7H8, C2H6S, calculate the stoichiometric quantity of C19H33NO5.",2,stoichiometric_coefficients
3047,"Reactants: 1 C5H3Br2N, 1 CH3O-, 1 C3H7NO, 1 Na+, 1 O
Products: C3H7NO, Na+, BrO-, C6H6BrNO
What is the stoichiometric coefficient of C6H6BrNO?",1,stoichiometric_coefficients
3048,"Consider the reaction with reactants 1 C2H6O, 1 CH2Cl2, 1 H3B, 1 Na, 1 C4H8O, 1 H2, 1 C17H16O3 forming products Na, C17H18O3, C4H8O, CH2Cl2, C2H6O, H3B. What stoichiometric quantity corresponds to C17H18O3?",1,stoichiometric_coefficients
3049,"For the chemical transformation involving 3 H2, 3 C12H12F4N2O3, 3 CHCl3, 3 H2O, 3 CH4O → CHCl3, H2O, CH4O, C12H14F4N2O3, what is the stoichiometric coefficient associated with C12H14F4N2O3?",3,stoichiometric_coefficients
3050,"Reactants: 4 C4H3ClO2S2, 4 C17H18FN5S
Products: C21H20FN5O2S3, HCl
What is the stoichiometric coefficient of C21H20FN5O2S3?",4,stoichiometric_coefficients
3051,"Based on the listed reactants (1 C8H19N, 1 C2HF3O2, 1 C2H3N, 1 C18H21FN4O3S, 1 C10H9ClN2O2) and products (C28H29FN6O5S, HCl, C2H3N, C8H19N, C2HF3O2), compute the stoichiometric quantity of HCl.",1,stoichiometric_coefficients
3052,"Given the following reaction:
Reactants: 5 K+, 5 C6H4Cl2, 5 K+, 5 C7H7I, 5 Cu, 5 CO3-2, 5 C12H9N
Products: Cu, K+, HI, CO3-2, K+, C19H15N, C6H4Cl2
Determine the stoichiometric amount of C19H15N.",5,stoichiometric_coefficients
3053,"From the reaction defined by reactants 4 C4H11N, 4 C8H7ClN2O4, 4 C2H6O and products C12H17N3O4, C2H6O, HCl, calculate the stoichiometric quantity of HCl.",4,stoichiometric_coefficients
3054,"Reactants: 4 C4H4O3, 4 C7H10N2, 4 C7H10N2, 4 CH2Cl2
Products: C7H10N2, C11H14N2O3, CH2Cl2
What is the stoichiometric coefficient of C11H14N2O3?",4,stoichiometric_coefficients
3055,"Consider the reaction with reactants 5 C10H16O2S, 5 C13H21ClN4 forming products C23H36N4O2S, HCl. What stoichiometric quantity corresponds to C23H36N4O2S?",5,stoichiometric_coefficients
3056,"From the reaction defined by reactants 4 C15H18ClNO2, 4 C11H17NO2 and products C26H34N2O4, HCl, calculate the stoichiometric quantity of C26H34N2O4.",4,stoichiometric_coefficients
3057,"Consider the reaction with reactants 4 C8H8O3, 4 C3H6O, 4 K+, 4 C2H4Br2, 4 K+, 4 CO3-2 forming products HBr, CO3-2, C10H11BrO3, K+, C3H6O, K+. What stoichiometric quantity corresponds to HBr?",4,stoichiometric_coefficients
3058,"In the reaction where 3 Cs+, 3 C31H29BrFNO4S, 3 C3H7NO, 3 C4H8O2, 3 CO3-2, 3 Cs+ yield CO3-2, C31H28FNO4S, HBr, C4H8O2, Cs+, Cs+, C3H7NO, what is the required stoichiometric coefficient for HBr?",3,stoichiometric_coefficients
3059,"Using the given reaction specification:
Reactants: 5 C26H23N3O3S, 5 CH2Cl2, 5 C3H7NO, 5 CH4O, 5 C2H4Br2, 5 K+, 5 K+, 5 CO3-2, 5 H2O
Products: HBr, C3H7NO, H2O, CH2Cl2, K+, CO3-2, CH4O, C28H26BrN3O3S, K+
Identify the stoichiometric amount of HBr.",5,stoichiometric_coefficients
3060,"Reactants: 1 Cl-, 1 C16H7BrF4N2O2, 1 C5H9ClO, 1 C3H7Mg+, 1 C4H8O
Products: Cl-, BrCl, C21H16F4N2O3, C4H8O, C3H7Mg+
What is the stoichiometric coefficient of C21H16F4N2O3?",1,stoichiometric_coefficients
3061,"In the reaction where 3 HCl, 3 C13H12ClN5O3, 3 C8H12N2, 3 C4H10O yield HCl, HCl, C21H23N7O3, C4H10O, what is the required stoichiometric coefficient for C21H23N7O3?",3,stoichiometric_coefficients
3062,"Based on the listed reactants (2 I-, 2 C5H11N, 2 K+, 2 C23H29ClFN3O7S3, 2 C3H7NO) and products (I-, K+, HCl, C28H39FN4O7S3, C3H7NO), compute the stoichiometric quantity of HCl.",2,stoichiometric_coefficients
3063,"For the chemical transformation involving 4 C3H4N2, 4 H2O, 4 CH2Cl2, 4 C6H5F3O2, 4 C9H21ClSi, 4 C7H10O2 → H2O, C3H4N2, CH2Cl2, C15H25F3O2Si, C7H10O2, HCl, what is the stoichiometric coefficient associated with HCl?",4,stoichiometric_coefficients
3064,"What is the balanced stoichiometric coefficient for C12H24N2O in the reaction with reactants 1 C6H11NO, 1 C6H13N, 1 HCl and products HCl, C12H24N2O?",1,stoichiometric_coefficients
3065,"Using the given reaction specification:
Reactants: 1 C9H10ClFO, 1 C3H7NO, 1 CO3-2, 1 Na+, 1 Na+, 1 C10H15NO2, 1 H2O
Products: Na+, C19H24FNO3, H2O, C3H7NO, Na+, HCl, CO3-2
Identify the stoichiometric amount of HCl.",1,stoichiometric_coefficients
3066,"In the reaction where 2 C11H18IN3O2, 2 C7H4ClNS yield HI, C18H21ClN4O2S, what is the required stoichiometric coefficient for HI?",2,stoichiometric_coefficients
3067,"Given the following reaction:
Reactants: 5 H3B, 5 H2O, 5 C9H11NO2, 5 C4H8O, 5 H2, 5 C4H8O, 5 HCl
Products: H3B, C9H13NO, C4H8O, C4H8O, H2O, O, HCl
Determine the stoichiometric amount of O.",5,stoichiometric_coefficients
3068,"Determine how many stoichiometric units of C8H7N3OS are produced from the reaction involving 5 C4H6N2, 5 C3H7NO, 5 K+, 5 K+, 5 CO3-2, 5 C4H2BrNOS.",5,stoichiometric_coefficients
3069,"From the reaction defined by reactants 2 Na+, 2 CHO3-, 2 C6H5I, 2 C16H15N3O and products HI, CHO3-, C22H19N3O, Na+, calculate the stoichiometric quantity of C22H19N3O.",2,stoichiometric_coefficients
3070,"Consider the reaction with reactants 1 C31H33N3O2, 1 C3H7I forming products HI, C34H39N3O2. What stoichiometric quantity corresponds to C34H39N3O2?",1,stoichiometric_coefficients
3071,"Based on the listed reactants (1 C6H15N, 1 CH2Cl2, 1 C14H16ClN3O2, 1 C7H8ClN, 1 HCl) and products (C21H23ClN4O2, HCl, C6H15N, HCl, CH2Cl2), compute the stoichiometric quantity of C21H23ClN4O2.",1,stoichiometric_coefficients
3072,"In the reaction where 4 C19H19NO3S, 4 C5H11NO2 yield C5H11NO2, H2, C19H17NO3S, what is the required stoichiometric coefficient for H2?",4,stoichiometric_coefficients
3073,"For the chemical transformation involving 1 C19H16ClN3O2S, 1 C2H7N, 1 CH2Cl2, 1 C6H15N, 1 HCl → CH2Cl2, HCl, C21H22N4O2S, HCl, C6H15N, what is the stoichiometric coefficient associated with C21H22N4O2S?",1,stoichiometric_coefficients
3074,"From the reaction defined by reactants 4 C3H5BrO2, 4 C24H20F3N5O2 and products HBr, C27H24F3N5O4, calculate the stoichiometric quantity of HBr.",4,stoichiometric_coefficients
3075,"Consider the reaction with reactants 2 C9H13N, 2 C8H6ClNO3, 2 H2O, 2 C4H8O forming products HCl, H2O, C4H8O, C17H18N2O3. What stoichiometric quantity corresponds to HCl?",2,stoichiometric_coefficients
3076,"Consider the reaction with reactants 1 C5H6N+, 1 H2O, 1 ClCrO3-, 1 C12H10F4N2O, 1 C2H3N forming products C12H8F4N2O, ClCrO3-, C2H3N, C5H6N+, H2, H2O. What stoichiometric quantity corresponds to H2?",1,stoichiometric_coefficients
3077,"Given the following reaction:
Reactants: 3 C9H20O, 3 HCl, 3 C15H16ClNO3, 3 CH2Cl2
Products: CH2Cl2, C24H36ClNO4, HCl
Determine the stoichiometric amount of C24H36ClNO4.",3,stoichiometric_coefficients
3078,"From the reaction defined by reactants 2 H2O, 2 C10H6Cl2N2, 2 H4N2, 2 C4H10O, 2 CH3NO2 and products C10H9ClN4, CH3NO2, C4H10O, H2O, HCl, calculate the stoichiometric quantity of HCl.",2,stoichiometric_coefficients
3079,"What is the balanced stoichiometric coefficient for HCl in the reaction with reactants 4 H2O, 4 Cl-, 4 Cl-, 4 Na+, 4 Cl-, 4 C2HF3O2, 4 In+3, 4 C6H5Br, 4 HO-, 4 C6H5ClO2S, 4 CHF3O3S and products C2HF3O2, Cl-, HCl, Cl-, HO-, In+3, Na+, Cl-, C12H9BrO2S, CHF3O3S, H2O?",4,stoichiometric_coefficients
3080,"Given the following reaction:
Reactants: 2 C10H18O2, 2 H2, 2 N2, 2 C2H6O
Products: C10H20O2, N2, C2H6O
Determine the stoichiometric amount of C10H20O2.",2,stoichiometric_coefficients
3081,"Determine how many stoichiometric units of C8H9ClO are produced from the reaction involving 3 C7H6O, 3 C8H7ClO, 3 H2.",3,stoichiometric_coefficients
3082,"Given the following reaction:
Reactants: 2 C15H14Cl2N4O, 2 HCl, 2 C3H6O, 2 HCl
Products: C6H6ClN, C3H6O, C9H9Cl2N3O, HCl
Determine the stoichiometric amount of C6H6ClN.",2,stoichiometric_coefficients
3083,"What is the balanced stoichiometric coefficient for C16H15NO in the reaction with reactants 1 C7H4BrN, 1 C9H12O and products C16H15NO, HBr?",1,stoichiometric_coefficients
3084,"Determine how many stoichiometric units of C21H20FN3O2 are produced from the reaction involving 1 H4B-, 1 Na+, 1 CH4O, 1 C13H10N2O3, 1 C8H10FN.",1,stoichiometric_coefficients
3085,"Given the zenith of ideal circumstances, what yield might be anticipated from the chemical reaction outlined by O=c1[nH]ccc2[nH]c3cc(Br)ccc3c12.CC(=O)[O-].[Na+].CO>CC(=O)N(C)C.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.[Fe+2].CC(=O)[O-].[Pd+2].CC(=O)[O-]>COC(=O)c1ccc2c(c1)[nH]c1cc[nH]c(=O)c12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",85.0,reaction_yield
3086,"Considering the specified SMILES representation COC(=O)c1ccc(C(C)OC(C)C)cc1.[OH-].[Li+].Cl>CO.O>CC(C)OC(C)c1ccc(C(=O)O)cc1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.0,reaction_yield
3087,"If conditions were perfect, what yield could be expected from the chemical transformation described by O=C(O)c1ccc2ccccc2c1.C(=NC1CCCCC1)=NC1CCCCC1.CN(C)C=O>>Cc1ncccc1Oc1ccc(NC(=O)c2ccc3ccccc3c2)cn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",10.0,reaction_yield
3088,"What is the estimated yield under optimal conditions for the chemical reaction specified by the SMILES code Cc1cc(Cl)cnc1NCCCN.CSc1ncc(Cc2ccncc2)c(=O)[nH]1>c1ccncc1>Cc1cc(Cl)cnc1NCCCNc1ncc(Cc2ccncc2)c(=O)[nH]1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",64.0,reaction_yield
3089,"Considering the specified SMILES representation Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.CC(C)(N)CO>ClCCl>CC(C)(N)COC(=O)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",37.6,reaction_yield
3090,"Assuming everything goes perfectly, what is the projected yield for the chemical transformation represented by the SMILES code CC(C)(C)OC(=O)NCC(=O)OC/C(=C(\C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.BrCCCCCCBr.O=C([O-])[O-].[K+].[K+].[Cl-].[NH4+]>CN(C)C=O>CC(C)(C)OC(=O)NCC(=O)OC/C(=C(\C(=O)OCCCCCCBr)c1ccccc1)c1ccc(S(C)(=O)=O)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",83.8,reaction_yield
3091,"With the provided SMILES notation for the chemical reaction CCCC(CC(=O)O)Cc1ccc(F)c(OC)c1.O=C(Cl)C(=O)Cl.[Al+3].[Cl-].[Cl-].[Cl-]>ClCCl>CCCC1CC(=O)c2cc(F)c(OC)cc2C1, what would be the anticipated yield under optimal circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.3,reaction_yield
3092,"If all factors align perfectly, what yield could be expected from the chemical transformation outlined by the SMILES code CNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CCCN2C(=O)OC(C)(C)C)C(COC)C1.ClCCCl.O=C([O-])C(F)(F)F.C1COCCO1>Cl>CNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CCCN2)C(C)(OC)C1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.0,reaction_yield
3093,"Under the best possible conditions, what is the anticipated yield for the chemical reaction described by C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)[C@H]2SC1.COc1ccccc1.O=C(O)C(F)(F)F.CC(C)OC(C)C>ClCCl>C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)[C@H]2SC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",62.5,reaction_yield
3094,"Assuming the most favorable conditions, what is the projected yield for the chemical reaction represented by the SMILES code O=C(O)C(F)(F)F.CC(=O)OCCCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)OC(C)(C)C>ClCCl>CN[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCCOC(C)=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",67.7,reaction_yield
3095,"Under ideal circumstances, what yield is anticipated from the chemical reaction outlined by CC(=O)C=CCCc1ccc(OCc2ccc(F)cc2)cc1.CCOC(=O)CBr>[Zn]>CCOC(=O)CC(C)(O)C=CCCc1ccc(OCc2ccc(F)cc2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",94.4,reaction_yield
3096,"What is the expected yield under ideal circumstances for the chemical transformation represented by the SMILES code CCN(C(C)C)C(C)C.O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F>CC(=O)N(C)C>O=C(N[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1=O)OCc1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",69.9,reaction_yield
3097,"Considering the chemical reaction expressed by CCOC(=O)c1cccn2cc(CCl)nc12.O=C([O-])O.[Na+]>Cl>O=C(O)c1cccn2cc(CCl)nc12, what yield might be expected if conditions were optimal? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",98.4,reaction_yield
3098,"What yield might be anticipated under idealized conditions for the chemical transformation outlined by Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)c4c(I)ccn(-c5ccc(F)cc5)c4=O)cc3F)ccn2)cn1.CN>>CNc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1cc(F)c(Oc2ccnc(-c3cnn(C)c3)c2)cc1F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",36.0,reaction_yield
3099,"Assuming absolute perfection, what is the projected yield for the chemical transformation represented by the SMILES code COc1cc2nccc(Oc3ccc(N)cc3)c2cc1OC.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.CCOC(=O)c1cccc(N)c1.O=C([O-])O.[Na+]>Cc1ccccc1.CCN(CC)CC>CCOC(=O)c1cccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3100,"Assuming perfection, what would be the projected yield for the chemical transformation outlined by CC(=O)O[C@H]1CC[C@H](CCCCCCC(=O)OOC(=O)CCCCCC[C@H]2CC[C@H](OC(C)=O)CC2)CC1.COC1=C(OC)C(=O)C(C)=CC1=O>>COC1=C(OC)C(=O)C(CCCCCC[C@H]2CC[C@H](OC(C)=O)CC2)=C(C)C1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.2,reaction_yield
3101,"Given ideal circumstances, what yield could be expected from the chemical reaction outlined by C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.O=P([O-])([O-])[O-].[K+].[K+].[K+].C1COCCO1.CC1(C)OB(C2=CCOCC2)OC1(C)C>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.Nc1ccccc1-c1ccccc1[Pd]Cl.O>C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(C4=CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.0,reaction_yield
3102,"What is the expected yield under a state of absolute perfection for the chemical transformation described by CSc1nc(=O)c(-c2cccc(C)c2)nn1C.C[O-].[Na+]>CO>COc1nc(=O)c(-c2cccc(C)c2)nn1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",91.0,reaction_yield
3103,"Given absolute perfection in conditions, what yield might be anticipated from the chemical transformation represented by the SMILES code CCCCc1nc(C(=O)OCC)c(C(=O)OCC)[nH]1.CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1>>CCCCc1nc(C(=O)OCC)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.6,reaction_yield
3104,"Considering the SMILES representation Cc1nc2c3c(ccn2c1C)C(=O)[C@H](OC(=O)C(C)(C)C)[C@@H](c1ccccc1)N3.CC(=O)Cl>Cc1ccccc1>CC(=O)N1c2c(ccn3c(C)c(C)nc23)C(=O)[C@H](OC(=O)C(C)(C)C)[C@H]1c1ccccc1 of the chemical reaction, what might be the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.0,reaction_yield
3105,"Under the ultimate conditions of perfection, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(CCCc1ccc(CCCCNC(=O)OCc2ccccc2)cc1)NC[C@H](O)c1ccc(OCc2ccccc2)c(NC=O)c1.CCO>[Pd].CO>CC(CCCc1ccc(CCCCN)cc1)NC[C@H](O)c1ccc(O)c(NC=O)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.0,reaction_yield
3106,"Considering the best possible scenario, what yield might be anticipated for the chemical reaction represented by the SMILES code Cl.COc1cc2c(cc1[N+](=O)[O-])NCC2.C[C@@H](C(=O)O)N(C)C.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C>CN(C)C=O>COc1cc2c(cc1[N+](=O)[O-])N(C(=O)[C@H](C)N(C)C)CC2? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",86.5,reaction_yield
3107,"What yield might be expected if the chemical reaction described by COc1nc(C)nc(N)n1.O=C=NS(=O)(=O)c1ccccc1C(=O)OCCCl>ClCCl>COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCCl)n1 were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.1,reaction_yield
3108,"What would be the expected outcome, assuming ideal conditions, for the chemical reaction specified by COc1cc(CO)c(O)c(N=Nc2ccc(F)cc2[N+](=O)[O-])c1.[OH-].[Na+].N=C(N)S(=O)O.Cl>O.CCO>COc1cc(CO)c(O)c(-n2nc3ccc(F)cc3n2)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",30.0,reaction_yield
3109,"Given ideal circumstances, what yield could be expected from the chemical reaction outlined by COC(=O)c1ccc(OCC2CC(F)(F)CN2)cc1.COc1cc(CC(=O)O)ccc1NC(=O)Nc1ccccc1C.CCN=C=NCCCN(C)C.Cl.On1nnc2ccccc21>CN(C)c1ccncc1.CN(C)C=O.CCOC(C)=O>COC(=O)c1ccc(OCC2CC(F)(F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.0,reaction_yield
3110,"What yield might be expected if the chemical reaction described by OC1Cc2ccccc2C#Cc2ccccc21.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.c1ccncc1>ClCCl>O=C(Oc1ccc([N+](=O)[O-])cc1)OC1Cc2ccccc2C#Cc2ccccc21 were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.0,reaction_yield
3111,"Under the most optimal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(O)(COc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.[C-]#N.[Na+].[I-].[K+].CN(C)CCN>I[Cu]I.Cc1ccccc1>CC(O)(COc1ccccc1)Cn1c2ccc(C#N)cc2c2cc(C#N)ccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",34.0,reaction_yield
3112,"What yield might be predicted under the epitome of ideal circumstances for the chemical reaction described by CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.CCN(CC)CC.CC#N>ClCCl>CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CCC12C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.0,reaction_yield
3113,"Considering the zenith of ideal conditions, what is the anticipated yield for the chemical reaction represented by COC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)C(F)(F)F.[OH-].[Li+].Cl>C1CCOC1.O>O=C(O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)C(F)(F)F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",77.0,reaction_yield
3114,"Under ideal circumstances, what yield could be anticipated from the chemical transformation represented by the SMILES code Cc1noc(NC(=O)OCC(Cl)(Cl)Cl)c1C.Fc1cccc(-c2csc(N3CCNCC3)n2)c1.CCN(C(C)C)C(C)C.O>CS(C)=O>Cc1noc(NC(=O)N2CCN(c3nc(-c4cccc(F)c4)cs3)CC2)c1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",42.8,reaction_yield
3115,"Considering the provided SMILES notation Cc1ccc2ccccc2n1.[Li]CCCC.CCCCCCBr.O>CCOCC.CCCCCC>CCCCCCCc1ccc2ccccc2n1 for the chemical reaction, what might be the predicted yield under perfect conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",78.1,reaction_yield
3116,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by O=S(=O)(Cl)c1ccc(Br)cc1.CNC>>CN(C)S(=O)(=O)c1ccc(Br)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",77.0,reaction_yield
3117,"What yield could be expected under the zenith of ideal conditions for the chemical reaction described by CCOC(=O)C(C)(OCC)OCC.[H].[H][Al+3].[Li+].[H].[H].[H].[H]O=S(=O)([O-])[O-].[Na+].[Na+]>CCOCC>CCOC(C)(CO)OCC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",76.3,reaction_yield
3118,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by COc1cc([N+](=O)[O-])c(NC(C)=O)cc1F.Cl>CCO>COc1cc([N+](=O)[O-])c(N)cc1F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",88.0,reaction_yield
3119,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by Nc1ccc2ncsc2c1.ClCl.CCOC(C)=O.CCCCCC>CCOC(C)=O>Nc1ccc2ncsc2c1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.0,reaction_yield
3120,"Considering the chemical reaction expressed by N#Cc1ccccc1Br.C[C@H]1CNCCN1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.CC(C)(C)[O-].[Na+]>CC(=O)N(C)C.CCOC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>C[C@@H]1CN(c2ccccc2C#N)CCN1, what yield might be expected if conditions were optimal? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",48.8,reaction_yield
3121,"Given perfect conditions, what yield is expected from the chemical transformation represented by the SMILES code C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.CCOC(=O)C1(c2ccc(Cl)nn2)CC1>>CCOC(=O)C1(c2ccc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)nn2)CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",44.0,reaction_yield
3122,"What is the estimated yield under optimal conditions for the chemical reaction specified by the SMILES code CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(C=O)cc2F)CC1.[BH4-].[Na+]>CCO>CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(CO)cc2F)CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.2,reaction_yield
3123,"Considering the specified SMILES representation COc1cc(C#N)ccc1C(=O)Cl.Nc1cc(Cl)c(Cl)cc1N.CCN(CC)CC>ClCCl>COc1cc(C#N)ccc1C(=O)Nc1cc(Cl)c(Cl)cc1N of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",86.3,reaction_yield
3124,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by CSc1nccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1.CCO.[H][H]>[Pd].O=S(=O)([O-])[O-].[Ba+2].C1CCOC1>CSc1nccc(Oc2ccc(N)c(Cl)c2)n1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",32.4,reaction_yield
3125,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by CSC.B.N#Cc1ccc([N+](=O)[O-])cc1N>C1CCOC1>NCc1ccc([N+](=O)[O-])cc1N? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",75.0,reaction_yield
3126,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by CC[SiH](CC)CC.CCc1ccc(Cn2cc(C3(O)C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc32)cc1.O=C([O-])O.[Na+]>ClCCl>CCc1ccc(Cn2cc([C@@H]3C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc32)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",51.0,reaction_yield
3127,"What yield could be expected if the chemical reaction described by CC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(O)c2ccccc2F)CC1.CCS(N)(F)(F)(F)CC>ClCCl>CC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(F)c2ccccc2F)CC1 were to occur under perfect circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",66.3,reaction_yield
3128,"What yield might be predicted if the chemical reaction described by CCOC(=O)c1c(-c2ccc(-c3ccccc3C#N)cc2)c(C#N)c(CC)n1C.C1CCOC1.[Li+].[OH-].C>CO>CCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C were to occur under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",92.2,reaction_yield
3129,"If conditions were optimal, what yield could be expected from the chemical transformation represented by the SMILES code C[Si](C)(C)Br.C=C(COCCP(=O)(OC)OC)C(=O)N(CC)CC>>C=C(COCCP(=O)(O)O)C(=O)N(CC)CC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3130,"What could be the expected outcome, under perfect conditions, for the chemical reaction specified by CCC(=O)C(=O)Nc1c(C)c(C)c2c(c1C)C(c1ccc(C(C)C)cc1)CO2.[BH4-].[Na+].O>CO>CCC(O)C(=O)Nc1c(C)c(C)c2c(c1C)C(c1ccc(C(C)C)cc1)CO2? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",72.0,reaction_yield
3131,"Given conditions at their utmost ideal, what yield might be anticipated from the chemical reaction outlined by COc1cc(-c2nn([C@H]3CC[C@@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1N.CCN(CC)CC.O=C(Cl)CCc1ccccc1>ClCCl>COc1cc(-c2nn([C@H]3CC[C@@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",13.0,reaction_yield
3132,"What is the expected yield if the chemical reaction described by COc1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c(=O)c2c1.BrB(Br)Br.O=C([O-])O.[Na+]>ClCCl>O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2ccc(O)cc12 proceeds ideally? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.2,reaction_yield
3133,"What yield could be expected under perfect conditions for the chemical reaction described by COc1ccc2c(=O)[nH]cc(Br)c2c1.CC(C)(C)OC(=O)N1CCNCC1.CCN(C(C)C)C(C)C>OCCO.O>COc1ccc2c(O)ncc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",42.4,reaction_yield
3134,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by Br.CCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.[Li]O.O>O.C1CCOC1>O=C(O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",82.6,reaction_yield
3135,"What yield could be expected under perfect conditions for the chemical reaction described by [OH-].[Na+].COc1ccccc1-c1ccc2cnc(S(C)=O)nn12.CC(=O)O>O>COc1ccccc1-c1ccc2cnc(O)nn12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",85.0,reaction_yield
3136,"Considering the specified SMILES representation Cc1ccc(-c2ccc3ccc4c(-c5ccc(C)cc5)cc(-c5ccc(C)cc5)c5ccc2c3c45)cc1.O=C1CCC(=O)N1Br.CN(C)C=O>O>Cc1ccc(-c2cc(Br)c3ccc4c(-c5ccc(C)cc5)cc(-c5ccc(C)cc5)c5ccc2c3c45)cc1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",85.7,reaction_yield
3137,"Considering the provided SMILES notation CSCCCNC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2)C1c1cccc(Cl)c1.CC(=O)O.OO.O>ClCCl.[Zn]>CC(C)(C)CC1NC(C(=O)NCCCS(C)(=O)=O)C(c2cccc(Cl)c2)C1(C#N)c1ccc(Cl)cc1 for the chemical reaction, what might be the predicted yield under perfect conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",28.8,reaction_yield
3138,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by O=Cc1ccc([N+](=O)[O-])cc1.Cl.CNCC(=O)OC.CCN(CC)CC.O>ClCCCl>COC(=O)CN(C)Cc1ccc([N+](=O)[O-])cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.2,reaction_yield
3139,"What is the estimated yield under perfect conditions for the chemical reaction specified by the SMILES code NC(=S)C(F)(F)F.CCOC(=O)C(Cl)C=O>ClCCl>CCOC(=O)c1cnc(C(F)(F)F)s1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",24.7,reaction_yield
3140,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by O=C(O)c1cc2cc(Cl)ccc2[nH]1.Nc1cc2ccccc2cc1N.O.On1nnc2ccccc21.Cl.CCN=C=N>CN(C)C=O.O.CCOC(C)=O.CCN(CC)CC>Nc1cc2ccccc2cc1NC(=O)c1cc2cc(Cl)ccc2[nH]1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",24.1,reaction_yield
3141,"Assuming everything goes perfectly, what is the projected yield for the chemical transformation represented by the SMILES code O=C(O)c1cc(Cl)ccc1O.Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1>>O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cc(Cl)ccc1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",15.1,reaction_yield
3142,"What is the expected yield under ideal circumstances for the chemical transformation represented by the SMILES code O=C(O)c1ccc(OCc2ccccc2)cc1.Cl.COC(=O)CCN.CCN(CC)CC.CCN=C=NCCCN(C)C>ClCCl.CN(C)c1ccncc1>COC(=O)CCNC(=O)c1ccc(OCc2ccccc2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",92.1,reaction_yield
3143,"Given an ideal setting, what yield could be expected from the chemical reaction represented by the SMILES code C=CC(=O)OC.C=C(C)C(=O)OC>CCCCO>C=CC(=O)OCCCC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",97.6,reaction_yield
3144,"If conditions were perfect, what yield could be expected from the chemical transformation described by Nc1c(Oc2ccccc2O)cc(O)c2c1C(=O)c1cccc(Cl)c1C2=O.CCN(CC)c1ccccc1.N#CCCNC1=CC(F)=NN(F)N1>C1CCOC1>O=C1c2ccccc2C(=O)c2ccccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",93.0,reaction_yield
3145,"What could be the expected output, under ideal conditions, for the chemical reaction described by OP(O)CCCCc1ccccc1.CCN(CC)CC.C[Si](C)(C)Cl.CC(=O)C=C(C)C>ClC(Cl)Cl>CC(=O)CC(C)(C)P(=O)(O)CCCCc1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",37.8,reaction_yield
3146,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(Br)cc3n2)N1.C=CC1(C(=O)O)COC(C)(C)CO1.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C>C1COCCO1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc3ccc(/C=C/C4(C(=O)O)COC(C)(C)CO4)cc3n2)N1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3147,"Assuming absolute perfection, what is the projected yield for the chemical transformation represented by the SMILES code Cl.CN[C@@H](C(=O)O)C(C)C.CC(C)(C)OC(=O)c1ccc(CBr)cc1>>CC(C)[C@H](C(=O)O)N(C)Cc1ccc(C(=O)OC(C)(C)C)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.0,reaction_yield
3148,"What yield might be predicted if the chemical reaction described by Cl.CC(C)(O)Cn1c(CCC2(C)OCCO2)nc2c(N)nc3ccccc3c21.[OH-].[Na+].ClCCl>O>CC(=O)CCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O were to occur under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",64.3,reaction_yield
3149,"Given perfect parameters, what is the projected yield for the chemical reaction represented by CC(C)=CCC/C(C)=C/COc1ccc(CC(=O)O)cc1.On1nnc2ccccc21.C(=NC1CCCCC1)=NC1CCCCC1.CCN1CC(N)CN1CC>>CCN1CC(NC(=O)Cc2ccc(OC/C=C(\C)CCC=C(C)C)cc2)CN1CC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.3,reaction_yield
3150,"Considering ideal conditions, what is the anticipated yield for the chemical reaction represented by COc1cccc2c1C(Nc1nc(SC)ncc1CO)CC2>ClCCl.[O-2].[O-2].[Mn+4]>COc1cccc2c1C(Nc1nc(SC)ncc1C=O)CC2? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.6,reaction_yield
3151,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by Cc1cc2ccc(N)cc2o1.CSC(=C[N+](=O)[O-])SC.N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O>CCOC(C)=O>Cc1cc2ccc(NC(=C[N+](=O)[O-])N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2o1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",12.3,reaction_yield
3152,"Considering the SMILES representation O=C(O)c1ccc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)nc1.Cl.CNOC.Cl.CCN=C=NCCCN(C)C.On1nnc2ccccc21.CN(C)C=O>O.CCN(CC)CC>CC(C)(O)c1ccc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)nc1 of the chemical reaction, what might be the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",19.0,reaction_yield
3153,"What could be the expected yield, assuming ideal conditions, for the chemical reaction represented by the SMILES code N#N.COc1ccc2c(c1)CNN=C2Cc1c(Cl)cncc1Cl.O=C(n1ccnc1)n1ccnc1.Cl.NO>C1CCOC1.CCO.CCCCCC.CCOC(C)=O.ClCCl.CO>COc1ccc2c(c1)CN(C(=O)NO)N=C2Cc1c(Cl)cncc1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",25.4,reaction_yield
3154,"Under the most optimal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code CCc1nc2c(C)cc(C)nc2n1Cc1ccc(CO)cc1.CCN(CC)CC.CS(=O)(=O)Cl.Nc1ccccc1>ClCCl.ClC(Cl)Cl.O>CCc1nc2c(C)cc(C)nc2n1Cc1ccc(CNc2ccccc2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",40.0,reaction_yield
3155,"If conditions were optimal, what yield could be expected from the chemical transformation represented by the SMILES code Brc1ccc2c(ccn2Cc2ccccc2)c1.OB(O)c1ccc(C(F)(F)F)cc1.O=C([O-])[O-].[K+].[K+].Cc1ccccc1>O.CCO.c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>FC(F)(F)c1ccc(-c2ccc3c(ccn3Cc3ccccc3)c2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",12.0,reaction_yield
3156,"Under ideal circumstances, what yield is anticipated from the chemical reaction outlined by Cc1cc(O)c(C)c(C)c1NC=O.CC(=Cc1ccccc1)CBr>CCOC(C)=O.CCCCCC>CC(=Cc1ccccc1)COc1cc(C)c(NC=O)c(C)c1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",41.0,reaction_yield
3157,"What might be the predicted yield if the chemical reaction described by OCc1ccc2ccc3c4ccccc4ccc3c2c1>ClCCl>O=Cc1ccc2ccc3c4ccccc4ccc3c2c1 were to occur in a perfectly optimized environment? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.0,reaction_yield
3158,"What yield might be predicted if the chemical reaction described by Cc1ccccc1.CC(C)(C)OC(=O)c1ccc(Br)cc1[N+](=O)[O-].OB(O)c1cccc(Cl)c1.O=C([O-])[O-].[Na+].[Na+]>c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O.CCO>CC(C)(C)OC(=O)c1ccc(-c2cccc(Cl)c2)cc1[N+](=O)[O-] were to occur under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",31.7,reaction_yield
3159,"Considering the best possible scenario, what yield might be anticipated for the chemical reaction represented by the SMILES code OC12CC3CC(C1)CC(O)(C3)C2.[C]=O.O=O.CC(=O)O>>O=C(O)C12CC3CC(O)(CC(O)(C3)C1)C2? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.0,reaction_yield
3160,"What yield might be predicted under the epitome of ideal circumstances for the chemical reaction described by OCc1ccc(-c2ccc(Cl)s2)s1.C[Si](C)(C)Br>ClCCl>Clc1ccc(-c2ccc(CBr)s2)s1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",58.9,reaction_yield
3161,"If all factors align perfectly, what yield could be expected from the chemical transformation outlined by the SMILES code CN(Cc1ccncc1)C(=O)Nc1ccccc1.[H][H]>CC(=O)O.O=[Pt]>CN(CC1CCNCC1)C(=O)NC1CCCCC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.4,reaction_yield
3162,"Assuming an idyllic scenario, what would be the projected yield for the chemical transformation outlined by O=Cc1ccccn1.CC(C)(C)CC(C)(C)N.O>ClCCl>CC(C)(C)CC(C)(C)/N=C/c1ccccn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",94.1,reaction_yield
3163,"Assuming the acme of circumstances, what yield could be expected from the chemical reaction outlined by C[C@H]1NC(=O)Cc2ccccc21.Cl>C1CCOC1>C[C@H]1NCCc2ccccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.4,reaction_yield
3164,"Given perfect parameters, what is the projected yield for the chemical reaction represented by O.[OH-].[Li+].CC(=O)OC(C)(C)C(=O)Nc1ccc(Sc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1Cl.Cl.ClCCl>O.CO>CC(C)(O)C(=O)Nc1ccc(Sc2ccc(NS(C)(=O)=O)cc2)cc1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",86.0,reaction_yield
3165,"Assuming ideal conditions, what yield might be expected from the chemical reaction outlined by C=Cc1ccc(S(=O)(=O)Nc2ncnc(OCCOC3CCCCO3)c2Cc2ccccc2OC)cc1.[O-][I+3]([O-])([O-])[O-].[Na+].O>O=[Os](=O)(=O)=O.C1COCCO1>COc1ccccc1Cc1c(NS(=O)(=O)c2ccc(C=O)cc2)ncnc1OCCOC1CCCCO1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",47.0,reaction_yield
3166,"Given optimal conditions, what yield might be anticipated from the chemical reaction outlined by Nn1cccc1C(=O)c1ccccc1F.CC(C)(C)OC(=O)NCC(=O)O.C(=NC1CCCCC1)=NC1CCCCC1>ClCCl>CC(C)(C)OC(=O)NCC(=O)Nn1cccc1C(=O)c1ccccc1F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",82.0,reaction_yield
3167,"Given perfect conditions, what yield is expected from the chemical transformation represented by the SMILES code C=C[C@@H](O)[C@@H]1OC(=O)[C@H](OC)[C@@H]1O.C=Cc1ccccc1Br.C1CCOC1>Cl[Ru](Cl)(=Cc1ccccc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.ClCCl>CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/c2ccccc2Br)[C@H]1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",26.0,reaction_yield
3168,"What yield might be predicted under the pinnacle of ideal circumstances for the chemical reaction described by O=C1CCc2ccccc2N1.CC(C)(Cl)CCC(C)(C)Cl.[Cl-].[Cl-].[Cl-].[Al+3].[H].[H].[H].[H].[Li+].[Al+3].O=C([O-])C(O)C(O)C(=O)[O-].[K+].[Na+]>ClCCl.C1CCOC1>CC1(C)CCC(C)(C)c2cc3c(cc21)CCCN3? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",99.0,reaction_yield
3169,"What yield might be predicted under the pinnacle of ideal circumstances for the chemical reaction described by Cn1cc(-c2ccc(C3(c4nnc5n4CCS[C@@](C)(CO[Si](C)(C)C(C)(C)C)C5)CC3)c(F)c2)cn1.Cl>CO>Cn1cc(-c2ccc(C3(c4nnc5n4CCS[C@@](C)(CO)C5)CC3)c(F)c2)cn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.0,reaction_yield
3170,"What yield might be anticipated under idealized conditions for the chemical transformation outlined by Fc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cn1.COc1ccc(CN)cc1>CS(C)=O>COc1ccc(CNc2cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cn2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.0,reaction_yield
3171,"With the provided SMILES notation for the chemical reaction c1ccc(CC2CCNCC2)cc1.C/C=C/C(=O)OCC>CC(C)O>CCOC(=O)CC(C)N1CCC(Cc2ccccc2)CC1, what would be the anticipated yield under optimal circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",79.0,reaction_yield
3172,"Given the SMILES representation CC(C)(CCS(=O)(=O)Oc1ccccc1)[N+](=O)[O-]>CO>CC(C)(N)CCS(=O)(=O)Oc1ccccc1 of the chemical reaction, what is the anticipated yield under idealized conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.9,reaction_yield
3173,"What is the projected yield under an immaculate scenario for the chemical reaction described by [K].CSc1nc(=O)[nH]cc1F.C#CCBr>CN(C)C=O>C#CCn1cc(F)c(SC)nc1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.0,reaction_yield
3174,"Under the ultimate conditions of perfection, what is the anticipated yield for the chemical transformation represented by the SMILES code COc1cc([N+](=O)[O-])c(OC)cc1N1CCN(C(C)C)CC1.O.NN>CO>COc1cc(N2CCN(C(C)C)CC2)c(OC)cc1N? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",63.5,reaction_yield
3175,"What is the expected yield if the chemical reaction described by [Cl-].[NH3+]O.O=C([O-])O.[Na+].CS(C)=O.CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(O)CCC3)CC2)c2ncnn12>CCOC(C)=O>CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC3(O)CCC3)CC2)c2ncnn12 proceeds ideally? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",62.0,reaction_yield
3176,"Assuming perfection, what would be the projected yield for the chemical transformation outlined by COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1.[OH-].[Na+]>CCO>O=C(O)c1ccc(OCc2ccc3ccccc3n2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.5,reaction_yield
3177,"Assuming idealized conditions, what yield could be expected from the chemical reaction described by COC1(C)OC2CCC2O1.C[Si](C)(C)Br>ClCCl>CC(=O)O[C@@H]1CC[C@H]1Br? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",93.0,reaction_yield
3178,"Considering the zenith of ideal scenarios, what yield might be anticipated for the chemical reaction represented by the SMILES code O=Cc1cc(Br)cc(C=O)c1O.C#CCCCCCCCCCC>CC#N.[Cu]I.c1ccc([P]([Pd][P](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1>CCCCCCCCCCC#Cc1cc(C=O)c(O)c(C=O)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",46.0,reaction_yield
3179,"What is the projected yield under perfect conditions for the chemical reaction described by CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[P-](F)(F)(F)(F)F.CCOc1cccc(-c2ncc(C(=O)O)cn2)c1.CCN(C(C)C)C(C)C.NCc1ccc2[nH]c(C(F)(F)F)cc2c1>CN(C)C=O>CCOc1cccc(-c2ncc(C(=O)NCc3ccc4[nH]c(C(F)(F)F)cc4c3)cn2)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",45.4,reaction_yield
3180,"Considering the chemical reaction expressed by the SMILES code CC(C)(Oc1ccc(S(C)(=O)=O)cc1C(=O)O)C(F)(F)F.Cl.FC(F)(F)c1cnc(N2CCNCC2)s1>>CC(C)(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1)C(F)(F)F, what would be the expected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",52.0,reaction_yield
3181,"Given an ultimate state of perfection, what yield could be expected from the chemical reaction represented by the SMILES code c1ccc(-c2n[nH]c(C3CNC3)n2)nc1.CCN(CC)CC.CNc1c(-c2ccccc2)c(-c2ccc(C=O)cc2)nc2nccn12.CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].O=C([O-])O.[Na+]>CN1CCCC1=O>CNc1c(-c2ccccc2)c(-c2ccc(CN3CC(c4n[nH]c(-c5ccccn5)n4)C3)cc2)nc2nccn12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",37.3,reaction_yield
3182,"What yield could be expected if the chemical reaction described by CNC(=O)C1(N(C)Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1.[H][H]>[Pd].CCOC(C)=O.CCO.Cl.ClCCl>CNC(=O)C1(NC)CN(C(=O)OC(C)(C)C)C1 were to occur under perfect circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",93.3,reaction_yield
3183,"Given ideal circumstances, what yield could be expected from the chemical reaction outlined by CC1(C)Oc2cc([N+](=O)[O-])cc(Br)c2N(c2ccc(F)cc2)C1=O.OB(O)C1CC1.O=P([O-])([O-])[O-].[K+].[K+].[K+]>O.Cc1ccccc1>CC1(C)Oc2cc([N+](=O)[O-])cc(C3CC3)c2N(c2ccc(F)cc2)C1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",81.0,reaction_yield
3184,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(CC(=O)O)coc3c2)c1.CO.C1CCOC1.CCN(CC)CC>CCCCCC.CC(C)O.C[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]>Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",27.0,reaction_yield
3185,"Given absolute perfection in conditions, what yield might be anticipated from the chemical transformation represented by the SMILES code Nc1nc(Cl)nc(Nc2cccc(F)c2F)n1.C1CN2CCN1CC2.CC#N>[C-]#N.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O>N#Cc1nc(N)nc(Nc2cccc(F)c2F)n1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",69.0,reaction_yield
3186,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by O=C(n1ccnc1)n1ccnc1.Oc1ccc(Br)cc1CNc1ccccc1>CN(C)c1ccncc1.ClCCl>O=C1Oc2ccc(Br)cc2CN1c1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3187,"What yield might be predicted if the chemical reaction described by Cn1ncc([N+](=O)[O-])c1Cl.CNC1CCN(C(=O)OC(C)(C)C)CC1>>CN(c1c([N+](=O)[O-])cnn1C)C1CCN(C(=O)OC(C)(C)C)CC1 were to occur under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",36.0,reaction_yield
3188,"Under ideal circumstances, what yield could be anticipated from the chemical transformation represented by the SMILES code COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.[H].[H][Na+].BrCc1ccccc1.O=C([O-])O.[Na+].[H][H]>CN(C)C=O>Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",88.2,reaction_yield
3189,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by CC[O-].[Na+].N#CCc1cccc(Cl)c1Cl.CCOC=O>CCO>N#CC(C=O)c1cccc(Cl)c1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",45.0,reaction_yield
3190,"Given optimal conditions, what yield might be anticipated from the chemical reaction outlined by COc1ccc(Cn2cc(C#Cc3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)OC(C)(C)C)CC5)c34)cn2)cc1.c1ccc2ncccc2c1>[Pd].CC(=O)[O-].CC(=O)[O-].[Pb+2].CO.c1ccccc1>COc1ccc(Cn2cc(/C=C\c3nn(Cc4ccc(OC)cc4)c4ncc(-c5ccccc5)c(N5CCN(C(=O)OC(C)(C)C)CC5)c34)cn2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.0,reaction_yield
3191,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by CN(O)C(=O)c1ccccc1.C=CS(=O)(=O)Cl.CCN(CC)CC>C1CCOC1>C=CS(=O)(=O)c1ccccc1C(=O)N(C)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",76.6,reaction_yield
3192,"What yield might be predicted if the chemical reaction described by COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)cc(OC)c1C.O=C(n1ccnc1)n1ccnc1.CN(C)S(N)(=O)=O.C1CCC2=NCCCN2CC1>C1CCOC1>COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N(C)C)c(C)s2)cc(OC)c1C were to occur under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",60.3,reaction_yield
3193,"Assuming a utopian scenario, what is the projected yield for the chemical transformation conveyed by the SMILES code COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)[C@H]1CC[C@H](C)CC1)[C@H]1C[C@@H](O)C1.C1CCOC1.CO.[OH-].[Li+]>O>CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2C[C@@H](O)C2)CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.7,reaction_yield
3194,"Considering ideal conditions, what is the anticipated yield for the chemical reaction represented by CCCCCCC(=O)CCCCCC.CC(=O)[O-].[NH4+].[BH3-]C#N.[Na+]>CO>CCCCCCC(N)CCCCCC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",81.0,reaction_yield
3195,"Given the provided SMILES notation C=CC(=O)N(C)Cc1c(C)n(C)c2c(C)cccc12.O=C1CCc2cc(Br)cnc2N1.CCN(C(C)C)C(C)C.Cc1ccccc1P(c1ccccc1C)c1ccccc1C>CCC#N.CC(=O)[O-].CC(=O)[O-].[Pd+2]>Cc1cccc2c(CN(C)C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)c(C)n(C)c12 for the chemical reaction, what is the anticipated yield assuming optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",25.0,reaction_yield
3196,"Considering the zenith of ideal scenarios, what yield might be anticipated for the chemical reaction represented by the SMILES code CC(=O)Nc1cc(CO)ccn1.CCN(CC)CC.CS(=O)(=O)Cl.Cc1cc(C)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.O=C([O-])[O-].[K+].[K+].[I-].[Li+]>ClC(Cl)Cl.CN(C)C=O>CC(=O)Nc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",38.0,reaction_yield
3197,"What could be the expected output, under ideal conditions, for the chemical reaction described by COC(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1OCc1ccccc1)CCOC2(C)C.CC#N.[OH-].[Na+]>CO>CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1C(=O)O)c(OCc1ccccc1)c2=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",19.0,reaction_yield
3198,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by CC1(C)CN(CC(=O)O)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.C1CCNC1>>CC1(C)CN(CC(=O)N2CCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",82.0,reaction_yield
3199,"Considering the chemical reaction expressed by the SMILES code O=C1c2c(O)c(=O)nc(CC3(c4ccccc4)CCCC3)n2CCN1C1CC1.O=C1c2c(OCc3ccccc3)c(=O)nc(CC3(c4ccccc4)CCCC3)n2CCN1C1CCCC1>>O=C1c2c(O)c(=O)nc(CC3(c4ccccc4)CCCC3)n2CCN1C1CCCC1, what would be the expected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",24.5,reaction_yield
3200,"Given conditions at their utmost ideal, what yield might be anticipated from the chemical reaction outlined by CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC2CCCC2)cc1)C(=O)O.On1nnc2ccccc21.CN>ClCCl>CNC(=O)[C@H](Cc1ccc(OC2CCCC2)cc1)NC(=O)OC(C)(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",14.0,reaction_yield
3201,"Assuming absolute perfection, what is the projected yield for the chemical transformation represented by the SMILES code Cc1ccccc1N1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1.[H][H].O=C(Cl)CCl.O=C([O-])O.[Na+]>[Ni].C1CCOC1>Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",16.0,reaction_yield
3202,"Given perfect conditions, what yield is expected from the chemical transformation represented by the SMILES code Cl.COC(=O)C1CCCN(C(=O)c2ccc(OC)cc2)C1.[OH-].[Na+]>CO.O>C=C1CCCN(Cc2ccc(OC)cc2)C1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.7,reaction_yield
3203,"Given an ideal setting, what yield could be expected from the chemical reaction represented by the SMILES code COC(=O)C(c1ccc(O)cc1)C1CCCC1.O=[N+]([O-])O.O>ClCCl>COC(=O)C(c1ccc(O)c([N+](=O)[O-])c1)C1CCCC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.0,reaction_yield
3204,"What yield might be expected if the chemical reaction described by COC(=O)c1cc(Br)cc(NC2CCOCC2)c1C.CC(C)C=O.CC(=O)O.[BH3-]C#N.[Na+]>CO>COC(=O)c1cc(Br)cc(N(CC(C)C)C2CCOCC2)c1C were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.33,reaction_yield
3205,"Assuming an acme of perfection, what would be the projected yield for the chemical transformation outlined by CCC(CC)C(=O)O.On1nnc2ccccc21.ClCCCl.Cl.CCOC(=O)[C@@H]1CCCN1.CN1CCOCC1>ClCCl>CCOC(=O)[C@@H]1CCCN1C(=O)C(CC)CC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",75.1,reaction_yield
3206,"Given absolute perfection in conditions, what yield might be anticipated from the chemical transformation represented by the SMILES code C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(OO)c1cccc(Cl)c1>ClCCl>C[C@]12C[C@H]3O[C@H]3CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",78.0,reaction_yield
3207,"What is the expected yield under a state of absolute perfection for the chemical transformation described by COc1cc2[nH]cnc2cc1Cl.C1CCOC1.CCN(C(C)C)C(C)C.COCCOCCl>CCOC(C)=O>COCCOCn1cnc2cc(Cl)c(OC)cc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.4,reaction_yield
3208,"Under optimal circumstances, what yield could be anticipated from the chemical transformation outlined by C[N+](=O)[O-].C[O-].[Na+].CC(C)(C)C/C=C1\C(=O)Nc2cc(Cl)ccc21.CC(=O)O>CO>CC(C)(C)CC(C[N+](=O)[O-])C1C(=O)Nc2cc(Cl)ccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.0,reaction_yield
3209,"What is the estimated yield under ideal conditions for the chemical transformation represented by the SMILES code O=C(c1nnc(-c2ccc(Cl)cc2)o1)N1CC(O)C1.COC(=O)c1nnc(-c2ccc(Cl)cc2)o1.CCN(CC)CC.CS(=O)(=O)Cl>ClCCl>CS(=O)(=O)OC1CN(C(=O)c2nnc(-c3ccc(Cl)cc3)o2)C1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",75.0,reaction_yield
3210,"Considering the best possible scenario, what yield might be anticipated for the chemical reaction represented by the SMILES code COC(=O)C1(c2ccccc2)CCOCC1.[OH-].[K+]>CCO.CCOCC>O=C(O)C1(c2ccccc2)CCOCC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.3,reaction_yield
3211,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by CCSC(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC.CSC.FB(F)F.CCOCC>ClCCl>CCSC(Cc1ccc(O)cc1)C(=O)OC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.3,reaction_yield
3212,"What is the estimated yield under optimal conditions for the chemical reaction specified by the SMILES code Cn1[nH]c(C(F)(F)F)cc1=S.O=C([O-])[O-].[K+].[K+].CI>CC#N>CSc1cc(C(F)(F)F)nn1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",86.4,reaction_yield
3213,"What yield could be expected under perfect conditions for the chemical reaction described by Cn1cc(Br)cc(Nc2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)c1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.CC(=O)[O-].[Na+].O=P([O-])([O-])[O-].[K+].[K+].[K+]>c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.Cl[Pd]Cl.[Fe+2].O.CC#N>CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(=O)OC(C)(C)C)C4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",82.0,reaction_yield
3214,"Under the best possible conditions, what is the anticipated yield for the chemical reaction described by Cc1cnc(N2CCN(C(=O)c3ccc(Cl)cc3N3CCN(C)C3=O)CC2)c(C)c1.C[C@@H]1COC(=O)N1>>Cc1cnc(N2CCN(C(=O)c3ccc(N4C(=O)OC[C@H]4C)cc3N3CCN(C)C3=O)CC2)c(C)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",39.0,reaction_yield
3215,"If conditions were optimal, what yield could be expected from the chemical transformation represented by the SMILES code CCOC(=O)C(C)(C)Oc1cccc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)c1.[OH-].[Na+]>CCO.C1CCOC1>Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1cccc(OC(C)(C)C(=O)O)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",99.0,reaction_yield
3216,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by C[C@@H](COc1ccc([N+](=O)[O-])c(F)c1)NC(=O)OC(C)(C)C>[Pd].CCO>C[C@@H](COc1ccc(N)c(F)c1)NC(=O)OC(C)(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",93.6,reaction_yield
3217,"If circumstances were ideal, what yield could be anticipated from the chemical transformation represented by the SMILES code Cn1c(N)c(C#N)c(=O)n(C)c1=O.NC=O>O>Cn1c(=O)c2c(N)ncnc2n(C)c1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",58.0,reaction_yield
3218,"If conditions were perfect, what yield could be expected from the chemical transformation described by CC(C)(SCc1ccccn1)[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(Br)cc2)cc1)C(=O)O.OB(O)c1ccoc1>c1ccccc1.O=C([O-])[O-].[Na+].[Na+].CCO.c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>CC(C)(SCc1ccccn1)[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(-c3ccoc3)cc2)cc1)C(=O)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",77.1,reaction_yield
3219,"Assuming an ideal scenario, what yield could be expected from the chemical transformation outlined by the SMILES code CS(=O)(=O)c1ccc(Oc2ccc(N)c(O)c2)cc1.Cl.O=N[O-].[Na+].[OH-].[K+].CCOC(=O)C(C)C(C)=O>CCO.CC#N.O>CCOC(=O)C(C)=NNc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.0,reaction_yield
3220,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by CC(C)(C)OC(=O)N1CCN(c2c(Br)cnc(N)c2[N+](=O)[O-])CC1.O=C(O)C(F)(F)F.CCN(C(C)C)C(C)C.O=C=Nc1ccccc1>ClCCl>Nc1ncc(Br)c(N2CCN(C(=O)Nc3ccccc3)CC2)c1[N+](=O)[O-]? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",84.6,reaction_yield
3221,"Considering the SMILES representation Cl.C[C@@H](N)CSc1nc2ccccc2[nH]1.Sc1nc2ccccc2[nH]1.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H](C)CSc4nc5ccccc5[nH]4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O>N.ClCCl>C[C@H](CSc1nc2ccccc2[nH]1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O of the chemical reaction, what might be the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",51.0,reaction_yield
3222,"What is the estimated yield under ideal conditions for the chemical transformation represented by the SMILES code S=P12SP3(=S)SP(=S)(S1)SP(=S)(S2)S3.NC=O.O=C(CBr)c1ccc(O)cc1F.NC=S.[OH-].[Na+]>C1COCCO1>Oc1ccc(-c2cscn2)c(F)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",86.0,reaction_yield
3223,"What is the expected yield under a state of absolute perfection for the chemical transformation described by NC(=O)c1cc(-c2ccc(O)cc2)no1.O=C([O-])[O-].[K+].[K+].COc1ccccc1CCl>[I-].CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O>COc1ccccc1COc1ccc(-c2cc(C(N)=O)on2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",13.5,reaction_yield
3224,"What could be the expected yield, assuming ideal conditions, for the chemical reaction represented by the SMILES code COP(=O)(COc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3ccc(I)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1)OC.C[Si](C)(C)Br>ClCCl>C[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(I)cc1F)N1C(=O)N[C@H](c2ccc(OCP(=O)(O)O)cc2)C1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",69.5,reaction_yield
3225,"Considering the provided SMILES notation OCC1=NN(c2ccc(F)cc2F)C(c2ccc(Br)s2)C1.[O-][O-].[Mg+2]>ClCCl>O=CC1=NN(c2ccc(F)cc2F)C(c2ccc(Br)s2)C1 for the chemical reaction, what might be the predicted yield under perfect conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.1,reaction_yield
3226,"Given ideal circumstances, what yield could be expected from the chemical reaction outlined by C=CCc1ccc(OC#N)cc1.CO[SiH](OC)OC>Cc1ccccc1C>CO[Si](CCCc1ccc(OC#N)cc1)(OC)OC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",42.0,reaction_yield
3227,"Assuming an ideal scenario, what yield could be expected from the chemical transformation outlined by the SMILES code Cc1ccc(Br)cc1-c1cc(Cl)nc(N)n1.Nc1ccc(Br)cc1>>Cc1ccc(Br)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",91.0,reaction_yield
3228,"Given the SMILES representation .[Na+].CC(C)(C)OC(=O)N1CCC[C@@H]1CO.CCI>C1CCOC1>CCOC[C@H]1CCCN1C(=O)OC(C)(C)C of the chemical reaction, what is the anticipated yield under idealized conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",35.5,reaction_yield
3229,"What might be the predicted yield if the chemical reaction described by N#Cc1cc(C(=O)O)cc(C(F)(F)F)c1.Cl.CNOC.CCN(C(C)C)C(C)C.CCOC(=O)OC(=O)OCC>C1CCOC1>CON(C)C(=O)c1cc(C#N)cc(C(F)(F)F)c1 were to occur in a perfectly optimized environment? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",82.0,reaction_yield
3230,"Assuming an acme of perfection, what would be the projected yield for the chemical transformation outlined by COC(=O)c1ccc2c(cnn2S(=O)(=O)c2ccc(C)cc2)c1Cl.C=C/C(C(=O)OC)=C(/Cl)c1cn(S(=O)(=O)c2ccc(C)cc2)nc1C.C[Si](C)(C)c1ccc(N)c(F)c1.O=P([O-])([O-])[O-].[K+].[K+].[K+]>Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>COC(=O)c1ccc2c(cnn2S(=O)(=O)c2ccc(C)cc2)c1Nc1ccc([Si](C)(C)C)cc1F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",50.0,reaction_yield
3231,"Considering the specified SMILES representation O=C1CCN(Cc2ccccc2)CC1.Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.C[Si](C)(C)C#N.[NH4+].[OH-]>CC(=O)O>N#CC1(Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCN(Cc2ccccc2)CC1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3232,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by [Cl-].COc1nc(OC)nc([N+]2(C)CCOCC2)n1.[N-]=[N+]=Nc1ccc(COC(=O)N2CSC[C@H]2C(=O)O)cc1.NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCN(C(C)C)C(C)C>CN(C)C=O.O=CO>[N-]=[N+]=Nc1ccc(COC(=O)N2CSC[C@H]2C(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",51.3,reaction_yield
3233,"What is the projected yield under perfect conditions for the chemical reaction described by Cn1cc(-c2cc(Oc3ccc(N)nc3)ccn2)cn1.c1ccncc1.COCCCN1CCN(C(=O)Cl)C1=O.O>ClCCl.C1CCOC1>COCCCN1CCN(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cn2)C1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",57.3,reaction_yield
3234,"What is the expected yield under a state of absolute perfection for the chemical transformation described by COC(=O)c1ccc(Br)cc1C.C#CC1CC1>CCN(CC)CC.I[Cu]I.Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1>Cc1cc(C#CC2CC2)ccc1C(=O)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.5,reaction_yield
3235,"Given Cc1nnc2n1-c1ccccc1NCC2Br.OB(O)c1ccccc1.O=C([O-])[O-].[Cs+].[Cs+]>C1COCCO1.O.c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>Cc1nnc2n1-c1ccc(-c3ccccc3)cc1NCC2 for the chemical reaction, what would be the anticipated yield in an idealized setting? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",55.0,reaction_yield
3236,"If conditions were optimal, what yield could be expected from the chemical transformation represented by the SMILES code CC(=O)C(C)(C)CO.CCN(C(C)C)C(C)C.CS(=O)(=O)Cl>ClCCl.CCOC(C)=O>CC(=O)C(C)(C)COS(C)(=O)=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.5,reaction_yield
3237,"What yield might be expected if the chemical reaction described by COC(=O)c1cccc(I)c1C(=O)OC.COc1ccc(N)c(OCCN(C)C)c1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.O=C([O-])[O-].[Cs+].[Cs+]>Cc1ccccc1.ClCCl.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>COC(=O)c1cccc(Nc2ccc(OC)cc2OCCN(C)C)c1C(=O)OC were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",20.0,reaction_yield
3238,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code Brc1cccc(Oc2ccccc2)c1.[Mg].CC(=O)OCC(F)=CC1(c2ccc(F)cc2F)CC1>C1CCOC1>FC(=CC1(c2ccc(F)cc2F)CC1)Cc1cccc(Oc2ccccc2)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",56.8,reaction_yield
3239,"If conditions were perfect, what yield could be expected from the chemical transformation described by OCCOCCOCCCl.[I-].[Na+]>CC(C)=O>OCCOCCOCCI? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",53.0,reaction_yield
3240,"Assuming the acme of circumstances, what yield could be expected from the chemical reaction outlined by Cl.NCC(=O)c1cccc(Cl)c1.CCOC(=O)C(=O)Cl.O>ClCCl>CCOC(=O)C(=O)NCC(=O)c1cccc(Cl)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",73.1,reaction_yield
3241,"What yield could be expected if the chemical reaction described by [N-]=[N+]=Nc1ccccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(C)(C)SSC[C@H](N)C(=O)NCc1ccccc1.O=C([O-])O.[Na+].CCOC(C)=O>C1COCCO1.O>CC(C)(C)SSC[C@H](NC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)NCc1ccccc1 were to occur under perfect circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.0,reaction_yield
3242,"Assuming an ideal environment, what is the projected yield for the chemical transformation represented by the SMILES code CC(C)(C)[Si](Oc1cccc2c1CC[C@](O)(CO)C2)(c1ccccc1)c1ccccc1.O=C(Cl)N(c1ccccc1)c1ccccc1>c1ccncc1>CC(C)(C)[Si](Oc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2)(c1ccccc1)c1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",64.0,reaction_yield
3243,"Under the utmost ideal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O.CCN(CC)CC.CCOC(=O)Cl.Nc1nncs1>ClC(Cl)Cl>CC(C)CC(NC(=O)OCc1ccccc1)C(=O)Nc1nncs1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.4,reaction_yield
3244,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by Cl.NCc1ccc(Br)cc1.O=C([O-])[O-].[K+].[K+].CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(C)=O>C1CCOC1.O>CC(C)(C)OC(=O)NCc1ccc(Br)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.9,reaction_yield
3245,"Given the SMILES code C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CO)[C@H](C)[C@H]12.CC(=O)c1csc2cncn12>>CC(=O)c1csc2cn(CC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]12 for the chemical reaction, what is the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",14.2,reaction_yield
3246,"Considering the specified SMILES representation Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cc(F)ccc4F)c3)c3cc(-c4cccc(NS(C)(=O)=O)c4)cnc32)cc1.[OH-].[Li+]>C1CCOC1.O.CO>CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cnn(Cc5cc(F)ccc5F)c4)c3c2)c1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.9,reaction_yield
3247,"What is the estimated yield under perfect conditions for the chemical reaction specified by the SMILES code CC(C)(C)OC(=O)CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].C=CCBr>C1CCOC1>C=CCC(C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",46.0,reaction_yield
3248,"What yield could be expected if the chemical reaction described by ClCCCCn1cnc2ccccc21.N#Cc1cccc(N2CCNCC2)c1.CCN(C(C)C)C(C)C.[I-].[K+]>CC#N>N#Cc1cccc(N2CCN(CCCCn3cnc4ccccc43)CC2)c1 were to occur under perfect circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",62.4,reaction_yield
3249,"What is the expected yield under a state of absolute perfection for the chemical transformation described by O=C([C@@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1.C=O.[Na]>CCO.[OH-].[Na+]>CN1C[C@@H](Oc2ccc(F)cc2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",63.0,reaction_yield
3250,"Given the SMILES representation [BH3-]C#N.[Na+].Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C[C@H](N)CC2.[OH-].[Na+]>CO.O=C(O)C(F)(F)F.O>CN1c2ccc(S(=O)(=O)c3ccccc3)cc2C2C[C@H](N)CCC21 of the chemical reaction, what would be the anticipated yield under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",19.0,reaction_yield
3251,"If circumstances were ideal, what yield could be anticipated from the chemical transformation represented by the SMILES code CC(C)(C)OC(=O)N1CCN(Cc2cscn2)CC1.O=C(O)C(F)(F)F.Nc1ncc(Br)c(Cl)c1[N+](=O)[O-]>ClCCl>Nc1ncc(Br)c(N2CCN(Cc3cscn3)CC2)c1[N+](=O)[O-]? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",58.9,reaction_yield
3252,"Under the best possible conditions, what is the anticipated yield for the chemical reaction described by CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(F)cc2F)cc1[N+](=O)[O-].O.O.Cl[Sn]Cl>>CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(F)cc2F)cc1N? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",99.9,reaction_yield
3253,"Assuming everything goes perfectly, what is the projected yield for the chemical transformation represented by the SMILES code COc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ncnc2cc1OC[C@H]1CO1.CC(C)N>C1CCOC1>COc1ccc2ncnc(Oc3ccc4[nH]c(C)cc4c3)c2c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",84.0,reaction_yield
3254,"Considering the apotheosis of ideal scenarios, what yield might be anticipated for the chemical reaction represented by the SMILES code Cn1c(C2CC2)nc2ccc(-n3ccc(O)cc3=O)cc21.Cc1ccc(CO)cc1.CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>C1CCOC1>Cc1ccc(COc2ccn(-c3ccc4nc(C5CC5)n(C)c4c3)c(=O)c2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",21.5,reaction_yield
3255,"Under the best possible conditions, what is the anticipated yield for the chemical reaction described by Cc1nn(C)c2sccc12.[Li]CCCC.CCCC[Sn](Cl)(CCCC)CCCC>C1CCOC1>CCCC[Sn](CCCC)(CCCC)c1cc2c(C)nn(C)c2s1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",55.2,reaction_yield
3256,"Given the provided SMILES notation CC(C)(C)[SiH2]OC(C)(C)C1(n2cc(C(=O)c3cncc(N)c3)c3cncnc32)COC1.O=C(O)Cc1ccc(C(F)(F)F)cc1.CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[P-](F)(F)(F)(F)F>c1ccncc1.ClCCl.O=C([O-])O.[Na+]>CC(C)(C)[SiH2]OC(C)(C)C1(n2cc(C(=O)c3cncc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)c3cncnc32)COC1 for the chemical reaction, what is the anticipated yield assuming optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",92.0,reaction_yield
3257,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code Cc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(N)c2)cc1.c1ccncc1.CS(=O)(=O)Cl>ClC(Cl)Cl>Cc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NS(C)(=O)=O)c2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.0,reaction_yield
3258,"Under the best-case scenario, what yield is projected for the chemical transformation outlined by the SMILES code Oc1ccccc1S.C=C(Br)CBr>>C=C(Br)CSc1ccccc1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",58.0,reaction_yield
3259,"Given a paradigm of perfection, what yield could be expected from the chemical reaction represented by the SMILES code CC(C)(CO)NC(=O)OC(C)(C)C.[OH-].[Na+].Cc1ccc(S(=O)(=O)Cl)cc1>CCOCC>Cc1ccc(S(=O)(=O)OCC(C)(C)NC(=O)OC(C)(C)C)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",82.2,reaction_yield
3260,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by On1nnc2ccccc21.Cl.CCN=C=NCCCN(C)C.CCOc1ncccc1C1(CC(=O)O)C(=O)Nc2ccc(C#N)cc21.CN1CCN(C2CCNCC2)CC1.CCN(CC)CC>CN(C)C=O.CCOC(C)=O.O.ClCCl.CO>CCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)Nc2ccc(C#N)cc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",66.9,reaction_yield
3261,"Under ideal circumstances, what yield is anticipated from the chemical reaction outlined by CCN=C=NCCCN(C)C.CCCCOC(=O)N[C@H]1CCN(C(=O)CN(CC(=O)O)c2ccc(Oc3ccccc3)cc2)C1.On1nnc2cccnc21.NCc1cc(F)cc(C(F)(F)F)c1.CN1CCOCC1>CN(C)C=O.CCOC(C)=O>CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c2ccc(Oc3ccccc3)cc2)C1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",34.0,reaction_yield
3262,"What could be the expected output, under ideal conditions, for the chemical reaction described by CCn1c(=O)c(-c2cc(N)c(F)cc2C)cc2cnc(Cl)cc21.NC1CC1>CCO.CN(C)c1ccncc1>CCn1c(=O)c(-c2cc(N)c(F)cc2C)cc2cnc(NC3CC3)cc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",23.3,reaction_yield
3263,"Given the SMILES representation O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO.ClI(Cl)Cl>CC(C)=O>CC1(C)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@H]3[C@@H]2O1 of the chemical reaction, what is the anticipated yield under idealized conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",68.2,reaction_yield
3264,"What yield might be predicted under the pinnacle of ideal circumstances for the chemical reaction described by Nc1ccc(NC(=O)COCc2ccccc2)cc1C(=O)NC1CCC(=O)NC1=O.COC(OC)OC.Cc1ccc(S(=O)(=O)O)cc1.O>CCOCC>Cc1nc2ccc(NC(=O)COCc3ccccc3)cc2c(=O)n1C1CCC(=O)NC1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",72.0,reaction_yield
3265,"If conditions were optimal, what yield could be expected from the chemical transformation represented by the SMILES code Brc1cccc2[nH]cnc12.OB(O)c1ccc(F)cc1.CCN(CC)CC>ClCCl.CC(=O)[O-].[Cu+2].CC(=O)[O-]>Fc1ccc(-n2cnc3c(Br)cccc32)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",15.6,reaction_yield
3266,"Considering the chemical reaction expressed by the SMILES code CC(C)Cn1c(Cl)nc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N)nc3)nc21.C1CNCCN1>CN1CCCC1=O>CC(C)Cn1c(N2CCNCC2)nc2c(N3CCOC[C@@H]3C)nc(-c3cnc(N)nc3)nc21, what would be the expected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.2,reaction_yield
3267,"What would be the expected outcome, assuming ideal conditions, for the chemical reaction specified by B(C1CCCCC1)C1CCCCC1.C#CCCCC.CC[Zn]CC.CCC=O>>CCCCC=C[C@@H](O)CC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.0,reaction_yield
3268,"Assuming the acme of circumstances, what yield could be expected from the chemical reaction outlined by O=C1CNC(=O)N1.C1CCNCC1.CC(C)(C)OC(=O)N(c1cc(SCc2ccccc2)nc2c(C=O)cnn12)C1CC1>CCO.O>O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(SCc4ccccc4)nc23)N1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",83.9,reaction_yield
3269,"Considering the specified SMILES representation N#Cc1cccnc1Sc1cccc(C(=O)O)c1.[BH4-].[Na+].O>O=S(Cl)Cl.C1COCCO1>N#Cc1cccnc1Sc1cccc(CO)c1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",85.0,reaction_yield
3270,"Assuming everything goes perfectly, what is the projected yield for the chemical transformation represented by the SMILES code CN(CCN)Cc1cncc(-c2cccnc2)c1.CC#N.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12CC>O>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)Cc3cncc(-c4cccnc4)c3)C(=O)O[C@]12CC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",27.0,reaction_yield
3271,"Under the most optimal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code CN(C)c1ccc(-c2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(Cl)c34)c2)cc1.[NH4+].[OH-]>C1COCCO1>CN(C)c1ccc(-c2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.0,reaction_yield
3272,"Given the provided SMILES notation Cc1c(C)c(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCN(C)C(=O)OCc2ccccc2)c(C)c2c1OC(C)(C)C2.CC(=O)O>CO.O.[Pd]>CNCCNC(=O)[C@@H](N)CCCN/C(N)=N/S(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2 for the chemical reaction, what is the anticipated yield assuming optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",55.5,reaction_yield
3273,"Assuming ideal conditions, what yield might be expected from the chemical reaction outlined by O=C(CC1CC1)N1C(=O)OC[C@H]1Cc1ccccc1.CCN(C(C)C)C(C)C.CC(C)(C)OC(=O)N1[C@@H](C=O)COC1(C)C>ClCCl.Cl[Ti](Cl)(Cl)Cl>CC(C)(C)OC(=O)N1[C@@H]([C@H](O)[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C2CC2)COC1(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",50.5,reaction_yield
3274,"Considering the SMILES representation NC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(CN2CCOCC2)n1.CS(C)=O.O=C(O)C(Cl)Cl.O=C([O-])O.[Na+]>[Cl-].[Na+].O>NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(CN2CCOCC2)n1 of the chemical reaction, what might be the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",21.5,reaction_yield
3275,"What is the expected yield under a state of absolute perfection for the chemical transformation described by O=C1CSC(=O)N1.Cc1c(N2CCN(c3ncccc3C#N)CC2)nc2c(C=O)cnn2c1NC1CC1.C1CCNCC1>CCO.O>Cc1c(N2CCN(c3ncccc3C#N)CC2)nc2c(C=C3SC(=O)NC3=O)cnn2c1NC1CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.0,reaction_yield
3276,"If conditions were perfect, what yield could be expected from the chemical transformation described by N#Cc1ccc(C(=O)O)nc1.CCN(C(C)C)C(C)C.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@]2(c3cc(N)cs3)COCC[C@H]2CS1.O=C([O-])O.[Na+]>ClCCl.CCOC(C)=O>N#Cc1ccc(C(=O)Nc2csc([C@@]34COCC[C@H]3CSC(N)=N4)c2)nc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",79.7,reaction_yield
3277,"Assuming everything goes perfectly, what is the projected yield for the chemical transformation represented by the SMILES code O=C(O)c1ccc(O)cc1F.CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.NCCc1ccc(Cl)cc1Cl>CN(C)C=O>O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(O)cc1F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3278,"Under optimal circumstances, what yield could be anticipated from the chemical transformation outlined by CCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3C)oc2C)cc1C)C(=O)OC.[Li+].[OH-].Cl>C1CCOC1.CO>CCO[C@@H](Cc1ccc(OCc2nc(-c3ccccc3C)oc2C)cc1C)C(=O)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",91.0,reaction_yield
3279,"What yield could be expected under the zenith of ideal conditions for the chemical reaction described by Brc1cccnc1.CC(C)[Mg]Cl.C=CB(OCCCC)OCCCC.Cl>C1CCOC1.O>OBC=Cc1ccccn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",78.0,reaction_yield
3280,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by Cl.NO.O=Cc1ccc(Cl)cc1.CCO>O.[OH-].[Na+]>ON=Cc1ccc(Cl)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",75.7,reaction_yield
3281,"What would be the expected outcome, assuming ideal conditions, for the chemical reaction specified by COc1ccc(-c2ccc(Cl)nc2)cc1.O.NN>>COc1ccc(-c2ccc(NN)nc2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",78.0,reaction_yield
3282,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by CCC(=O)Nc1n[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1.Cc1ccccc1.Cl>CCOC(C)=O>CCC(=S)Nc1n[nH]c(-c2ccc(F)cc2)c1-c1ccncc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",61.4,reaction_yield
3283,"What is the expected yield if the chemical reaction described by CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CCN(CC)CC.C#CCCCCCCC>C1COCCO1.Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CCCCCCCC#Cc1nc(Cl)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1 proceeds ideally? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.0,reaction_yield
3284,"Considering the SMILES representation CC(=O)c1cc(F)c(N)c(F)c1.CCN(CC)CC.CS(=O)(=O)Cl.[OH-].[Na+]>ClCCl.CCOC(C)=O.Cl.C1CCOC1.CO>CC(=O)c1cc(F)c(NS(C)(=O)=O)c(F)c1 of the chemical reaction, what might be the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",54.0,reaction_yield
3285,"Given conditions at their utmost ideal, what yield might be anticipated from the chemical reaction outlined by COC(=O)c1cc(O)nn1C.CI.O=C([O-])[O-].[K+].[K+].CN(C)C=O>O>COC(=O)c1cc(OC)nn1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",79.0,reaction_yield
3286,"What is the expected yield under ideal circumstances for the chemical transformation represented by the SMILES code CCCCCC.[Li]CCCC.Brc1ccccc1OCc1ccccc1.COc1ccc(C=O)cc1OC.[Cl-].[NH4+].Cl>C1CCOC1.CO.[OH-].[Pd+2].[OH-]>COc1ccc(Cc2ccccc2O)cc1OC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",44.4,reaction_yield
3287,"Assuming the most favorable conditions, what is the projected yield for the chemical reaction represented by the SMILES code CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)NC(=O)CO4)cc2)CCC1.[H].[H][Na+].Cl.ClCc1cnc[nH]1.c1c[nH]cn1>CN(C)C=O>CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)N(Cc3cnc[nH]3)C(=O)CO4)cc2)CCC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",8.0,reaction_yield
3288,"Given CC(C)(C)C(=O)Nc1ccccc1-c1ncccc1F.BrBr>CC(=O)O.O=S([O-])([O-])=S.[Na+].[Na+]>CC(C)(C)C(=O)Nc1ccc(Br)cc1-c1ncccc1F for the chemical reaction, what would be the anticipated yield in an idealized setting? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",72.0,reaction_yield
3289,"Assuming absolute perfection, what is the projected yield for the chemical transformation represented by the SMILES code CC[C@H](C)[C@H](N)C(=O)O.[OH-].[Na+].COC(=O)Cl>C1COCCO1>CC[C@H](C)[C@H](NC(=O)OC)C(=O)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",93.4,reaction_yield
3290,"What yield might be expected if the chemical reaction described by Cl.CC(=CCSC(=N)N)c1cccc(Br)c1.Cl.[OH-].[Na+]>>CC1(c2cccc(Br)c2)CCSC(N)=N1 were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",70.0,reaction_yield
3291,"What is the estimated yield under optimal conditions for the chemical reaction specified by the SMILES code COC(=O)c1ccc(OCCCOc2ccccc2)cc1C(=O)OC.[H].[H][Na+].CCOC(C)=O>CC(C)=O>O=C1CC(=O)c2cc(OCCCOc3ccccc3)ccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",22.0,reaction_yield
3292,"What would be the expected outcome, assuming ideal conditions, for the chemical reaction specified by COc1nc(Cl)cc(N2CCC(C(=O)O)CC2)n1.C=[N+]=[N-].CCOCC>CO.Cc1ccccc1>COC(=O)C1CCN(c2cc(Cl)nc(OC)n2)CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",75.0,reaction_yield
3293,"What yield might be predicted under the pinnacle of ideal circumstances for the chemical reaction described by COc1cc(N=C(NC#N)Oc2ccccc2)cc(C(F)(F)F)c1.NC1CCCC1.CCN(CC)CC>CC#N>COc1cc(N=C(NC#N)NC2CCCC2)cc(C(F)(F)F)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.0,reaction_yield
3294,"Under flawless conditions, what is the anticipated yield for the chemical transformation outlined by O=C(Cl)CCc1ccccc1.CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(N)c(Cl)c2)CC1>c1ccncc1.ClCCl>CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)c(Cl)c2)CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",12.3,reaction_yield
3295,"Given the SMILES representation ClCCCCCl.COC(=O)OC>>COC(=O)OCCCCCl of the chemical reaction, what would be the anticipated yield under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",13.8,reaction_yield
3296,"Given absolute perfection in conditions, what yield might be anticipated from the chemical transformation represented by the SMILES code ClC[C@H]1CO1.OCCCl>ClCCCl>OC(CCl)COCCCl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.0,reaction_yield
3297,"Given perfect parameters, what is the projected yield for the chemical reaction represented by CCCCOC(=O)N[C@H](CC#N)C(=O)O.C(=NC1CCCCC1)=NC1CCCCC1>CN(C)c1ccncc1.C1CCOC1.CO>CCCCOC(=O)N[C@H](CC#N)C(=O)OC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",85.0,reaction_yield
3298,"Given CC(O)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C2N=C(Cc3ccccc3)SC21.CS(=O)(=O)Cl.C1COCCN1.O=C1CCC(=O)N1Br.O=S(=O)([O-])[O-].[Mg+2]>ClCCl.O.CCN(CC)CC>O=C(OCc1ccc([N+](=O)[O-])cc1)C(=C(CBr)N1CCOCC1)N1C(=O)C2N=C(Cc3ccccc3)SC21 for the chemical reaction, what would be the expected outcome if all conditions were optimal? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.0,reaction_yield
3299,"Assuming an acme of perfection, what would be the projected yield for the chemical transformation outlined by O=Cc1ccc(OCc2ccccc2)cc1OCc1ccccc1.[BH4-].[Na+].O>CO>OCc1ccc(OCc2ccccc2)cc1OCc1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",98.4,reaction_yield
3300,"Considering the apotheosis of ideal scenarios, what yield might be anticipated for the chemical reaction represented by the SMILES code O=C(O)CCCC1CC(=O)c2c(O)cc(O)cc2N1.CS(=O)(=O)O.CCOC(C)=O.[Cl-].[Na+]>O>O=C1CC2CCCC(=O)N2c2cc(O)cc(O)c21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",38.8,reaction_yield
3301,"What yield might be predicted under the epitome of ideal circumstances for the chemical reaction described by CSc1cc(=O)[nH]c(S)c1C#N.[H].[H][Na+].NC(=O)CBr>CN(C)C=O>CSc1cc(=O)[nH]c(SCC(N)=O)c1C#N? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",69.9,reaction_yield
3302,"Considering the zenith of ideal conditions, what is the anticipated yield for the chemical reaction represented by COc1ccc2c(OCc3nnc4ccc(C(=O)N[C@H]5CCN(C(=O)OC(C)(C)C)C5)cn34)ccnc2c1.Cl.O=C([O-])[O-].[K+].[K+]>CO>COc1ccc2c(OCc3nnc4ccc(C(=O)N[C@H]5CCNC5)cn34)ccnc2c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",97.1,reaction_yield
3303,"Assuming an acme of perfection, what would be the projected yield for the chemical transformation outlined by FC(F)(F)c1ccc(Nc2ncnc3c2CCNC3)nc1.CS(=O)(=O)c1cccnc1Cl.CCN(C(C)C)C(C)C>CC#N>CS(=O)(=O)c1cccnc1N1CCc2c(ncnc2Nc2ccc(C(F)(F)F)cn2)C1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",43.1,reaction_yield
3304,"What yield might be expected if the chemical reaction described by CC(=O)N1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CCOC(=O)Cc1ccc(Br)cc1.O=C([O-])[O-].[K+].[K+]>c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>CCOC(=O)Cc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1 were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",31.0,reaction_yield
3305,"Considering the provided SMILES notation ClCCCl.COC(=O)c1cc(Br)nc(-c2ccc(OCc3ccccc3)cc2)c1N=[N+]=[N-]>ClCCl.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.[Rh].[Rh]>COC(=O)c1cc(Br)nc2c1[nH]c1cc(OCc3ccccc3)ccc12 for the chemical reaction, what might be the predicted yield under perfect conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",81.0,reaction_yield
3306,"If conditions were optimal, what yield could be expected from the chemical transformation represented by the SMILES code CC(C)(C)OC(=O)Nc1ccc2nc(Br)sc2c1.CC1(C)COB(c2ccc(CNC(=O)OC(C)(C)C)nc2)OC1.CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(C(N)=O)cc3s2)cn1>>CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(NC(=O)OC(C)(C)C)cc3s2)cn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.3,reaction_yield
3307,"What would be the expected outcome, assuming ideal conditions, for the chemical reaction specified by CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1[N+](=O)[O-])C(=O)O>CO.[Pd]>CC(C)(C)OC(=O)N[C@H]1Cc2ccccc2NC1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.9,reaction_yield
3308,"Considering the chemical reaction expressed by the SMILES code O=C(O)C1COCCN1.C=O>[Pd]>CN1CCOCC1C(=O)O, what would be the expected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.1,reaction_yield
3309,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code [Li]CCCC.Brc1ccc([C@H]2CN(Cc3ccccc3)CCN2Cc2ccccc2)cc1.CN(C)C=O>C1CCOC1>O=Cc1ccc([C@H]2CN(Cc3ccccc3)CCN2Cc2ccccc2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",41.0,reaction_yield
3310,"What yield might be predicted under the pinnacle of ideal circumstances for the chemical reaction described by COc1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2c1.O=S1(=O)CCCN1c1ccc(I)cc1.O=C([O-])[O-].[K+].[K+]>CN(C)C=O.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.Cl[Pd]Cl.[Fe+2]>COc1ccc2cc(-c3ccc(N4CCCS4(=O)=O)cc3)n(C(=O)OC(C)(C)C)c2c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",98.0,reaction_yield
3311,"Under flawless conditions, what is the anticipated yield for the chemical transformation outlined by COC(=O)c1cc(=O)c2c(C(F)(F)F)c3c(=O)cc(C(=O)OC)[nH]c3c(Cl)c2[nH]1.[OH-].[Na+].Cl>O>O=C(O)c1cc(=O)c2c(C(F)(F)F)c3c(=O)cc(C(=O)O)[nH]c3c(Cl)c2[nH]1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",47.5,reaction_yield
3312,"What would be the expected outcome, assuming ideal conditions, for the chemical reaction specified by CCn1nccc1Nc1cc(OC)ccc1C(=O)O.O=P(Cl)(Cl)Cl.[NH4+].[OH-]>>CCn1ncc2c(Cl)c3ccc(OC)cc3nc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",87.0,reaction_yield
3313,"What might be the predicted yield if the chemical reaction described by .[Al+3].[Li+].[H].[H].[H].[H]CC[C@]1(C)CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]12.[Cl-].[NH4+]>C1CCOC1>CC[C@@]1(C)C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]12 were to occur in a perfectly optimized environment? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.3,reaction_yield
3314,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by CCOC(=O)c1cc(-c2ccc(OCCc3cnc4c(c3)C(=O)N(C)c3cccnc3N4CC)cc2)oc1C.[OH-].[Na+]>CO.C1CCOC1>CCN1c2ncc(CCOc3ccc(-c4cc(C(=O)O)c(C)o4)cc3)cc2C(=O)N(C)c2cccnc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",91.7,reaction_yield
3315,"What yield could be expected under the zenith of ideal conditions for the chemical reaction described by Br.CC(=O)O.Cc1ncsc1C(=O)[O-].CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](NC(=O)OCc3ccccc3)C2)nc1C.O=C([O-])O.[Na+]>>CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N)C2)nc1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3316,"Given COC(=O)Cc1cncc(Br)c1.[H].[H][Na+].BrCCBr.O>CN(C)C=O>COC(=O)C1(c2cncc(Br)c2)CC1 for the chemical reaction, what would be the anticipated yield in an idealized setting? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",99.0,reaction_yield
3317,"What is the expected yield under a state of absolute perfection for the chemical transformation described by c1cc[nH]c1.COC(O)C(F)(F)F.Cl.c1c[nH]c(Cc2ccc[nH]2)c1>C1CCOC1>FC(F)(F)C(c1ccc[nH]1)c1ccc[nH]1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.0,reaction_yield
3318,"What yield could be envisioned under the pinnacle of ideal conditions for the chemical reaction denoted by CB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.B.CC(=O)c1cccc([N+](=O)[O-])c1.CO>ClCCl>C[C@@H](O)c1cccc([N+](=O)[O-])c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.7,reaction_yield
3319,"Assuming an ideal scenario, what yield could be expected from the chemical transformation outlined by the SMILES code CC1=C(c2ccccc2)C(=O)OC(C)(C)O1.C=NC(C)(C)C(C)(C)C>Cc1ccccc1C>CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(C)(C)C)CO1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",46.7,reaction_yield
3320,"What could be the expected outcome, under perfect conditions, for the chemical reaction specified by NNc1ccc(Br)cn1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl>CC(Cl)Cl>O=c1[nH]nc2ccc(Br)cn12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.5,reaction_yield
3321,"Assuming absolute perfection, what is the projected yield for the chemical transformation represented by the SMILES code N#Cc1ccc([N+](=O)[O-])cc1F>CO.Cl.[Pd]>NCc1ccc(N)cc1F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3322,"Given the SMILES code CC(C)(C)OC(=O)Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21>O=C(O)C(F)(F)F.ClCCl>O=C(O)Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21 for the chemical reaction, what is the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",9.4,reaction_yield
3323,"What is the expected yield under a state of absolute perfection for the chemical transformation described by CC(O)C(O)C1CNc2[nH]c(N=CN(C)C)nc(=O)c2N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O>>O=C(O)C1CCCN1C(=O)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",60.0,reaction_yield
3324,"Under the epitome of ideal conditions, what is the anticipated yield for the chemical transformation outlined by CO.CN.[BH4-].[Na+].CC(C)c1c(C=O)cn(S(=O)(=O)c2ccccc2)c1Br>>CNCc1cn(S(=O)(=O)c2ccccc2)c(Br)c1C(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",12.6,reaction_yield
3325,"Given the SMILES code COc1ccc(COCC2=CCCCC2)cc1.C[Si](C)(C)CC(F)(F)F.[I-].[Na+]>C1CCOC1>COc1ccc(COCC23CCCCC2C3(F)F)cc1 for the chemical reaction, what is the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.0,reaction_yield
3326,"Considering the SMILES representation CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21N.CCN(CC)CC.CCCCCCCC(=O)Cl>ClCCl>CCCCCCCC(=O)NC12C(=O)c3ccccc3C1(OC(=O)CCCCCCC)Oc1cc(C(C)C)ccc12 of the chemical reaction, what might be the projected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",30.0,reaction_yield
3327,"Given the SMILES representation CCCc1nc2cnc3ccccc3c2n1CCC(=O)OCC.C1COCCN1>>CCCc1nc2cnc3ccccc3c2n1CCC(=O)N1CCOCC1 of the chemical reaction, what would be the expected yield under perfect conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",98.4,reaction_yield
3328,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(C)(C)OC(=O)Nc1ncc(B(O)O)cn1.Cl.[OH-].[Na+]>O>Nc1ncc(B(O)O)cn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.0,reaction_yield
3329,"Given an ideal setting, what yield could be expected from the chemical reaction represented by the SMILES code Cn1nccc1[C@@]12CCCC[C@@H]1O2>[Ni].CC(C)O>Cn1nccc1[C@H]1CCCC[C@@H]1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",28.5,reaction_yield
3330,"What yield might be predicted under the epitome of ideal circumstances for the chemical reaction described by N#Cc1cnn2cc(Br)cc2c1O.O=P(Cl)(Cl)Cl>>N#Cc1cnn2cc(Br)cc2c1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",47.7,reaction_yield
3331,"Given perfect parameters, what is the projected yield for the chemical reaction represented by COc1cc2ncc(C#N)c(Cl)c2cc1OC.Nc1ccc(O)c(Cl)c1.Cl.c1ccncc1.CCOC(C)O.O=C([O-])[O-].[Na+].[Na+].Cl>O>COc1cc2ncc(C#N)c(Nc3ccc(O)c(Cl)c3)c2cc1OC? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",71.9,reaction_yield
3332,"Given the SMILES representation COc1ccc(OC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c(OC)c1.Cl[Sn](Cl)(Cl)Cl>ClCCl>COc1cc(OC)c2c(c1)[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CO2 of the chemical reaction, what would be the expected yield under perfect conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",80.2,reaction_yield
3333,"What yield could be expected under the zenith of ideal conditions for the chemical reaction described by OCC1(F)CCCC1.CCN(CC)CC.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.Cl>ClCCl>O=S(=O)(OCC1(F)CCCC1)C(F)(F)F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",89.1,reaction_yield
3334,"What yield could be expected under perfect conditions for the chemical reaction described by CC(C)(C)c1ccc(Cn2cnc(N)c2C(N)=O)cc1.O=C(O)c1cccnc1>>CC(C)(C)c1ccc(Cn2cnc(NC(=O)c3cccnc3)c2C(N)=O)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",70.0,reaction_yield
3335,"Under the ultimate conditions of perfection, what is the anticipated yield for the chemical transformation represented by the SMILES code Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(N)=O.COC(C)(OC)N(C)C.O.NN.CCOC(C)=O>C1COCCO1>Cc1nnc(-c2sc(N3CCN(Cc4ccccc4)C3=O)nc2C)[nH]1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.0,reaction_yield
3336,"Assuming the most favorable conditions, what is the projected yield for the chemical reaction represented by the SMILES code N#Cc1oc2ccccc2c1N.CC(=O)Cl>c1ccncc1>CC(=O)Nc1c(C#N)oc2ccccc12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",58.3,reaction_yield
3337,"If conditions were ideal, what yield could be expected from the chemical transformation outlined by COC1=C(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)CN3)C(C(=O)[O-])C(=O)C=C1.O=C([O-])[O-].[Cs+].[Cs+].CI.CN(C)C=O>CCOC(C)=O>COC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)c(OC)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",56.0,reaction_yield
3338,"What is the expected yield under a state of absolute perfection for the chemical transformation described by O=C1NC(=O)c2ccccc21.CC[C@@H](O)c1cccc(Cl)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.CCOC(=O)N=NC(=O)OCC>C1CCOC1>O=C1c2ccccc2C(=O)N1[C@@H](CCCl)c1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",50.2,reaction_yield
3339,"Considering the apotheosis of ideal scenarios, what yield might be anticipated for the chemical reaction represented by the SMILES code [N-]=[N+]=NCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O>[Pd].CO>NCC(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",98.6,reaction_yield
3340,"Under the most optimal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code O=C(O)c1cn(-c2ccc(F)cc2)c(-c2ccc(O)c([N+](=O)[O-])c2)cc1=O>CO.[C].[Pd]>Nc1cc(-c2cc(=O)c(C(=O)O)cn2-c2ccc(F)cc2)ccc1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",97.9,reaction_yield
3341,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code [Li]COCC.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CCOCCl.O=Cc1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl>C1CCOC1>CCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",44.0,reaction_yield
3342,"Under the quintessence of ideal conditions, what is the anticipated yield for the chemical transformation outlined by c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cnc2c1.O=C(OO)c1cccc(Cl)c1>C1CCOC1>[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cnc4ccccc4n3)O1)C2? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.1,reaction_yield
3343,"Under ideal circumstances, what yield could be anticipated from the chemical transformation represented by the SMILES code CCC(C(=O)OC)N(C(=O)CCl)c1c(C)ccc2ccccc12.c1c[nH]cn1>CN(C)C=O>CCC(C(=O)OC)N(C(=O)Cn1ccnc1)c1c(C)ccc2ccccc12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",61.6,reaction_yield
3344,"Under the most optimal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code COc1ccc2cc(B(O)O)ccc2c1.O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)C(F)(F)F.COc1ccc2c(c1)CCC(c1cc(F)ccc1[N+](=O)[O-])C2>>COc1ccc2cc(-c3cc(F)ccc3N)ccc2c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",95.4,reaction_yield
3345,"Given the zenith of ideal circumstances, what yield might be anticipated from the chemical reaction outlined by O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F.O=C([O-])[O-].[K+].[K+].CC(C)(C)CN.O>CCO>CC(C)(C)CNc1ccc(-c2nc3ccccc3o2)cc1[N+](=O)[O-]? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",97.3,reaction_yield
3346,"Given CCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)N(CCc3c(Cl)cnc(OC)c3Cl)CC(C)(C)C)c2C(F)(F)F)C[C@H]1C.Cl>>C[C@@H]1C[C@@H](n2ncc(C(=O)N(CCc3c(Cl)c[nH]c(=O)c3Cl)CC(C)(C)C)c2C(F)(F)F)CC[C@@H]1C(=O)O for the chemical reaction, what would be the anticipated yield in an idealized setting? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",56.0,reaction_yield
3347,"What yield could be expected if the chemical reaction described by CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1.Cl.NO.CC(=O)[O-].[Na+]>CCO>CN(CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1)C1CC1 were to occur under perfect circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",51.9,reaction_yield
3348,"What is the expected yield if the chemical reaction described by Cc1cc(Br)ccc1C1SCC(C(N)=O)Nc2c1c(-c1ccccn1)nn2C.c1ccncc1.O=P(Cl)(Cl)Cl>ClCCCl>Cc1cc(Br)ccc1C1SCC(C#N)Nc2c1c(-c1ccccn1)nn2C proceeds ideally? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",52.0,reaction_yield
3349,"What is the estimated yield under ideal conditions for the chemical transformation represented by the SMILES code S=C(Cl)Cl.NC1=NN(c2cccc(C(F)(F)F)c2)CC1.O=C=O>CC(C)=O>FC(F)(F)c1cccc(N2CCC(N=C=S)=N2)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",47.9,reaction_yield
3350,"Assuming the acme of circumstances, what yield could be expected from the chemical reaction outlined by CCn1c2ccccc2c2cc(N)ccc21.CCN(CC)CC.ClCCCl.O>CN(C)c1ccncc1.ClCCl>CCn1c2ccccc2c2cc(NC(=O)CCCN(C)C)ccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",77.0,reaction_yield
3351,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by O=[N+]([O-])c1ccc2cn[nH]c2c1.O=C1CCC(=O)N1Br>CN(C)C=O>O=[N+]([O-])c1ccc2c(Br)n[nH]c2c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",88.8,reaction_yield
3352,"If all parameters align flawlessly, what yield could be expected from the chemical transformation outlined by the SMILES code CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1)C(F)(F)F.c1c[nH]cn1.O=C([O-])[O-].[Cs+].[Cs+]>CC#N.O>CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cn2ccnc2)cc1)C(F)(F)F? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",77.7,reaction_yield
3353,"What yield could be expected if the chemical reaction described by CC(C)Oc1ccc(-c2cccc(C3CC(C)(C)c4cc(C(=O)O)ccc4N3)c2)cc1.NS(=O)(=O)C1CC1>CN(C)c1ccncc1.ClCCl>CC(C)Oc1ccc(-c2cccc(C3CC(C)(C)c4cc(C(=O)NS(=O)(=O)C5CC5)ccc4N3)c2)cc1 were to occur under perfect circumstances? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",30.0,reaction_yield
3354,"What yield might be anticipated under idealized conditions for the chemical transformation outlined by COc1cc(C(=O)O)ccc1Cc1cn(C(C)=O)c2ccc(N)cc12.O=C(O)CC1CCCC1.Cl.CCN=C=NCCCN(C)C.Cl>CN(C)c1ccncc1.ClCCl>COc1cc(C(=O)O)ccc1Cc1cn(C(C)=O)c2ccc(NC(=O)CC3CCCC3)cc12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",14.0,reaction_yield
3355,"Assuming an apogee of perfection, what is the projected yield for the chemical transformation represented by the SMILES code COC(=O)C(CC1CCOC1)c1ccc(S(C)(=O)=O)cc1.[OH-].[Na+].Cl>CO>CS(=O)(=O)c1ccc(C(CC2CCOC2)C(=O)O)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",90.5,reaction_yield
3356,"What is the projected yield under perfect conditions for the chemical reaction described by .[Na+].COC(=O)CCc1cnc(C)nc1.COC=O.NC(N)=S>COCCOC.CCOCC>Cc1ncc(Cc2c[nH]c(=S)[nH]c2=O)cn1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",35.9,reaction_yield
3357,"Assuming optimal parameters, what yield could be anticipated from the chemical reaction outlined by [OH-].[Na+].COC(=O)c1cnc(Oc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)cn1.Cl.O>CC(C)=O>CC(C)(C)OC(=O)N1CCc2ccc(Oc3cnc(C(=O)O)cn3)cc2CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",96.2,reaction_yield
3358,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code Cc1ccc(N)c(Br)n1.C#C[Si](C)(C)C>CCN(CC)CC.Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1>Cc1ccc(N)c(C#C[Si](C)(C)C)n1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",38.0,reaction_yield
3359,"Under the best-case scenario, what yield is projected for the chemical transformation outlined by the SMILES code CC(C)(C)[O-].[K+].COCCOCCOCCOCCOCC(CO)(COCCOCCOCCOCCOC)COCCOCCOCCOCCOC.CCOCC>C1CCOC1.[Cl-].[Na+].O>COCCOCCOCCOCCOCC(COCCOCCOCCOCCOC)(COCCOCCOCCOCCOC)COCC(=O)OC(C)(C)C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",52.0,reaction_yield
3360,"What is the estimated yield under perfect conditions for the chemical reaction specified by the SMILES code O.NN.CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cc(F)c(=O)[nH]c1=O.CC(C)=O>CC(=O)O.c1ccncc1>O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",87.0,reaction_yield
3361,"Given absolute perfection in conditions, what yield might be anticipated from the chemical transformation represented by the SMILES code N#Cc1ccc(N)c(Cl)c1.O=C([O-])[O-].[Cs+].[Cs+].Cc1c(Cl)nc2c(C=O)cnn2c1N(C(=O)OC(C)(C)C)C1CC1.c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>C1COCCO1.CC(=O)[O-].[Pd+2].CC(=O)[O-].CCOCC>Cc1c(Nc2ccc(C#N)cc2Cl)nc2c(C=O)cnn2c1NC1CC1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",33.0,reaction_yield
3362,"What is the expected yield under a state of absolute perfection for the chemical transformation described by .[Na+].CCOC(=O)c1ccc2[nH]c(C)c(C)c2c1.CC(=O)Cl.O>CN(C)C=O>CCOC(=O)c1ccc2c(c1)c(C)c(C)n2C(C)=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",29.2,reaction_yield
3363,"If all factors align perfectly, what yield could be expected from the chemical transformation outlined by the SMILES code Nc1ccc(Sc2ccc(O)cc2)c([N+](=O)[O-])c1.O=Cc1ccccc1.[BH3-]C#N.[Na+].CC(=O)O>CO>O=[N+]([O-])c1cc(NCc2ccccc2)ccc1Sc1ccc(O)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",77.7,reaction_yield
3364,"Considering the chemical reaction expressed by the SMILES code O=c1onc(-c2nonc2CO)n1-c1ccc(F)c(Cl)c1.Oc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.CCOC(=O)N=NC(=O)OCC>C1CCOC1>O=c1onc(-c2nonc2COc2ccccc2)n1-c1ccc(F)c(Cl)c1, what would be the expected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",48.2,reaction_yield
3365,"What is the projected yield under an immaculate scenario for the chemical reaction described by O=C(n1ccnc1)n1ccnc1.c1c[nH]cn1.NCCCOc1ccc2[nH]c(=O)ccc2c1>CS(C)=O>O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)n1ccnc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",60.5,reaction_yield
3366,"Assuming idealized conditions, what yield could be expected from the chemical reaction described by .[Na+].O=c1[nH]c2ccc(Cl)cc2n1C1CCCCCC1.COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Cl.O>C1CCOC1>COc1cc([N+](=O)[O-])ccc1S(=O)(=O)n1c(=O)n(C2CCCCCC2)c2cc(Cl)ccc21? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",64.4,reaction_yield
3367,"Given an ideal setting, what yield could be expected from the chemical reaction represented by the SMILES code COc1ccc(CCC(=O)Nc2c(C)c(C)c3c(c2C)C(c2ccc(C(C)C)cc2)C(C)(C)O3)cc1>CCCCC>COc1ccc(CCCNc2c(C)c(C)c3c(c2C)C(c2ccc(C(C)C)cc2)C(C)(C)O3)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",99.0,reaction_yield
3368,"Given the SMILES representation Oc1ccccc1.O.CC(=O)[O-].[Ce+3].CC(=O)[O-].CC(=O)[O-].Oc1ccc(O)cc1>[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Pd]>O=C(Oc1ccccc1)Oc1ccccc1 of the chemical reaction, what would be the anticipated yield under optimal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",23.7,reaction_yield
3369,"What could be the expected yield, assuming ideal conditions, for the chemical reaction represented by the SMILES code N#Cc1ccc(C(=O)O)c(Cl)c1.CN(C)C(On1nnc2ccccc21)=[N+](C)C.F[B-](F)(F)F.CCN(C(C)C)C(C)C.CC(C)(C)OC(=O)NCC1CCCN1.ClCl>C1CCOC1.ClCCl.CCO>CC(C)(C)OC(=O)NCC1CCCN1C(=O)c1ccc(C#N)cc1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",100.0,reaction_yield
3370,"Considering the chemical reaction expressed by the SMILES code O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1.O=C(O)[C@@H]1CCCN1>>O=C(O)C1CCCN1C(=O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4)ccc3c1)n2C1CCCCC1, what would be the expected yield under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",15.0,reaction_yield
3371,"Assuming an ideal environment, what is the projected yield for the chemical transformation represented by the SMILES code CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(O)cc3)C[C@H]12.c1ccncc1.O=C=NC(=O)C(Cl)(Cl)Cl.CCOC(C)=O>ClCCl>CC[Si](CC)(CC)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3ccc(OC(N)=O)cc3)C[C@H]12? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",52.3,reaction_yield
3372,"If conditions were perfect, what yield could be expected from the chemical transformation described by CCCc1c(O)ccc(C(C)=O)c1O.BrBr>ClC(Cl)Cl>CCCc1c(O)c(Br)cc(C(C)=O)c1O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.0,reaction_yield
3373,"What yield might be expected if the chemical reaction described by C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)NC1(C(=O)OCC)CC1C=C>ClCCCl.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2OC(C)C)c(C)c1>CCOC(=O)C12CC1C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)N2 were to proceed under ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",48.0,reaction_yield
3374,"What is the expected yield under a state of absolute perfection for the chemical transformation described by Cl.CN.C[Al](C)C.COC(=O)c1oc(C(C)(C)C)cc1N.Cl.[OH-].[Na+]>Cc1ccccc1>CNC(=O)c1oc(C(C)(C)C)cc1N? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",91.0,reaction_yield
3375,"What could be the expected outcome, under perfect conditions, for the chemical reaction specified by COC(=O)c1cc(-c2ccccc2OC)cc([N+](=O)[O-])c1.O=C([O-])O.[Na+]>CCOC(C)=O>COC(=O)c1cc(N)cc(-c2ccccc2OC)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",98.2,reaction_yield
3376,"Considering the specified SMILES representation COC(=O)[C@H](C)N(CC=O)C(=O)OCc1ccccc1.N[C@H](CO)CCN1CCC2(CC2)[C@H](O)C1>Cc1ccccc1>C[C@H]1C(=O)N2C(CN1C(=O)OCc1ccccc1)OC[C@@H]2CCN1CCC2(CC2)[C@H](O)C1 of the chemical reaction, what might be the predicted yield assuming ideal conditions? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",84.3,reaction_yield
3377,"Under the most optimal conditions, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(=O)OC(C)=O.COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C(=O)NN>CN(C)C=O>COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",65.0,reaction_yield
3378,"Given the zenith of ideal circumstances, what yield might be anticipated from the chemical reaction outlined by O=C(O)c1cccc(-c2cccc(NCCNCC(O)c3cccc(Cl)c3)c2)c1.O.[OH-].[Li+].COC(=O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1.Cl>O.CCO>O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",41.36,reaction_yield
3379,"Assuming perfection in every aspect, what is the anticipated yield for the chemical transformation represented by the SMILES code CC(C)(C)[Si](C)(C)OCCn1ccc(N)n1.Cn1cc(Br)cc(Br)c1=O>>Cn1cc(Br)cc(Nc2ccn(CCO[Si](C)(C)C(C)(C)C)n2)c1=O? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",76.0,reaction_yield
3380,"Given an ultimate state of perfection, what yield could be expected from the chemical reaction represented by the SMILES code COc1cc(COC(=O)N2CCSC2=S)ccc1OC(C)=O.CCN.CCN(CC)CC.C1CCOC1>ClCCl>CCNC(=O)OCc1ccc(OC(C)=O)c(OC)c1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",70.4,reaction_yield
3381,"Assuming perfect conditions, what yield could be anticipated from the chemical reaction outlined by CC(C)(C)OC(=O)N1CCC(C(Br)C=O)CC1.CNC(=S)NC>CCO>C/N=c1\sc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1C? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",68.0,reaction_yield
3382,"Given conditions at their utmost ideal, what yield might be anticipated from the chemical reaction outlined by COc1cc(Nc2nc(C(=O)O)cs2)ccc1Cl.O=C(Cl)c1ccc(Cl)cc1Cl.O=C([O-])[O-].[K+].[K+]>C1CCOC1>COc1cc(N(C(=O)c2ccc(Cl)cc2Cl)c2nc(C(=O)O)cs2)ccc1Cl? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",74.5,reaction_yield
3383,"Assuming idealized conditions, what yield could be expected from the chemical reaction described by FC(F)(F)c1cc[nH]n1.N#N.COc1ccc(CCl)cc1.CCOC(C)=O.CCCCCC>CN(C)C=O>COc1ccc(Cn2ccc(C(F)(F)F)n2)cc1? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",70.0,reaction_yield
3384,"What is the expected yield under a state of absolute perfection for the chemical transformation described by C[C@@H]1COCC[C@@H]1N.CCN(C(C)C)C(C)C.O=[N+]([O-])c1cnc(Cl)nc1Cl>C1CCOC1.CCOC(C)=O>C[C@@H]1COCC[C@@H]1Nc1nc(Cl)ncc1[N+](=O)[O-]? Ideal yield is defined as the ratio of the molar weight of the desired products to the molar weight of all reactants, expressed as a percentage (0-100).",40.0,reaction_yield
3385,What is the exact molar mass of C#CC1NC1(C)C1CC1?,121.183,molecular_weight
3386,What is the exact molar mass of C[C@H](C(=O)O)N1CCCC1?,143.18599999999998,molecular_weight
3387,Report the molecular weight of the structure CCCN(CCC)c1cnc(C(=O)Nc2ccc(F)cc2F)cn1.,334.37,molecular_weight
3388,Determine the molecular weight corresponding to CCCCC(=O)N[C@@H](CC(=O)OC)c1ccc(C)cc1.,277.364,molecular_weight
3389,Compute the molecular weight of O=C(O)C1C2CN(Cc3ccccc3Br)CC21 in Daltons.,296.1640000000001,molecular_weight
3390,Provide the molar mass of the compound encoded as CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.,487.5000000000001,molecular_weight
3391,How heavy is the molecule COc1cc(C(=O)N2C[C@]3(CN)CCC23)cc2nc(-c3cc4cc(C#N)ccc4n3CC3CC3)n(C)c12 in Daltons?,494.59900000000033,molecular_weight
3392,Determine the molecular weight corresponding to COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c2ccccc12.,428.53200000000015,molecular_weight
3393,Find the molecular weight of the molecule with SMILES Cc1ccc(N(CC(=O)NC2CCCCCCC2)S(C)(=O)=O)cc1Cl.,386.9450000000001,molecular_weight
3394,Report the molecular weight of the structure CC1(C)CC(=O)C2=C(C1)OC(=N)C(C#N)C2c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.,454.50500000000017,molecular_weight
3395,What is the exact molar mass of CCCCCCC[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1?,349.51800000000003,molecular_weight
3396,Determine the molecular weight corresponding to O=C(c1c[nH]c2ccccc12)C(Sc1ccc(Br)cc1)c1ccccc1.,422.347,molecular_weight
3397,Compute the molecular weight of Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)o1 in Daltons.,506.6430000000005,molecular_weight
3398,Provide the molar mass of the compound encoded as Cc1cc(CC(=O)O)c(C)cc1CC(=O)O.,222.24,molecular_weight
3399,Report the molecular weight of the structure CCCN1C(=O)COc2cc(-c3noc(C(=O)NC[C@@H](C)c4ccccc4)n3)ccc21.,420.4690000000001,molecular_weight
3400,Compute the molecular weight of C[C@H](Cc1ccsc1)NC(=O)N1CCS(=O)(=O)[C@H](C)[C@H]1C in Daltons.,330.475,molecular_weight
3401,Calculate exactly the molecular weight for the compound COc1cc(/C=C2\SC(=N)NC2=O)cc(OC)c1.,264.306,molecular_weight
3402,Find the molecular weight of the molecule with SMILES CCCc1cc(C(=O)NC2CCCCC2C)cc(Cl)n1.,294.826,molecular_weight
3403,Determine the molecular weight corresponding to O=c1ccoc(O)c1O.,128.083,molecular_weight
3404,Provide the molar mass of the compound encoded as CCCCCC(CN(O)C=O)c1nnc(C)o1.,241.291,molecular_weight
3405,How heavy is the molecule C=CC1C(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C in Daltons?,354.42800000000017,molecular_weight
3406,Calculate exactly the molecular weight for the compound O=C(CNC1CC1)NCC(C(=O)O)c1ccccc1.,262.309,molecular_weight
3407,Provide the molar mass of the compound encoded as CCC(CC)NC(=O)c1ncn2c1CN(CC)S(=O)(=O)c1ccccc1-2.,376.4820000000001,molecular_weight
3408,What is the exact molar mass of Cc1nn(CCC(=O)N2CCN(CCOc3ccc(F)cc3)CC2)c(C)c1C?,388.48700000000014,molecular_weight
3409,How heavy is the molecule COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 in Daltons?,727.8019999999998,molecular_weight
3410,Calculate exactly the molecular weight for the compound Cc1c(C)n(CCCF)c2ccc3[nH]c(=O)cc(C(F)(F)F)c3c12.,340.32000000000005,molecular_weight
3411,Calculate exactly the molecular weight for the compound CC1CCC12CC1NC12.,123.19899999999998,molecular_weight
3412,How heavy is the molecule COC(=O)c1ccc(-c2ccco2)n1CC(=O)NCc1cccc(F)c1 in Daltons?,356.35300000000007,molecular_weight
3413,Report the molecular weight of the structure C[S+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1.,302.31100000000004,molecular_weight
3414,Calculate exactly the molecular weight for the compound C#CC(=O)CCCC=O.,124.139,molecular_weight
3415,Determine the molecular weight corresponding to OC1C=CCC2CN2C1.,125.171,molecular_weight
3416,What is the MW (g/mol) for CC(=O)NC(Cc1ccc(F)cc1)C(=O)OCc1ccccc1?,315.34399999999994,molecular_weight
3417,What is the MW (g/mol) for N#CC1NC2CNC12?,109.132,molecular_weight
3418,"For the SMILES CNC(=O)c1ccc(-c2ccc3c(c2)C(C)(C)C(=O)N3c2ccc(C#N)c(C(F)(F)F)c2)cc1F, return its molecular weight.",481.44900000000007,molecular_weight
3419,What is the exact molar mass of COCCn1cnnc1[C@H](C)NC(=O)c1cn([C@H]2CC[C@@H](N)CC2)nn1?,362.4380000000002,molecular_weight
3420,Find the molecular weight of the molecule with SMILES O=C1CC[C@H](O)C(O)[C@@H]1O.,146.142,molecular_weight
3421,What is the MW (g/mol) for CCc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCCC5)ccc4n3)C2)cc1?,492.6450000000003,molecular_weight
3422,"For the SMILES CN(Cc1cccs1)C(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1, return its molecular weight.",391.41800000000006,molecular_weight
3423,Calculate exactly the molecular weight for the compound COc1ccc(C(=O)N2CCCC2)c(OC2CCN([C@H]3CCSC3)CC2)c1.,390.54900000000015,molecular_weight
3424,Calculate exactly the molecular weight for the compound COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1.,366.41700000000014,molecular_weight
3425,How heavy is the molecule CC12COC3C(O1)C3O2 in Daltons?,128.12699999999998,molecular_weight
3426,What is the MW (g/mol) for Cn1cncc1CN1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1.O=C(O)C(F)(F)F?,414.3880000000001,molecular_weight
3427,How heavy is the molecule NC=NC(C=O)C=O in Daltons?,114.10399999999998,molecular_weight
3428,"For the SMILES CCCCCCOC(=O)C(N)c1cccs1, return its molecular weight.",241.356,molecular_weight
3429,What is the MW (g/mol) for CCN(c1ccc(C(C)C)c(OC(C)C)c1)c1ccc(C(=O)O)cn1?,342.439,molecular_weight
3430,"For the SMILES CC(C)CC(=O)Nc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1, return its molecular weight.",321.38,molecular_weight
3431,Provide the molar mass of the compound encoded as O=C(C[C@H](c1ccsc1)n1cccc1)Nc1cccc2[nH]ccc12.,335.4320000000001,molecular_weight
3432,Provide the molar mass of the compound encoded as CC12CC1N1CC1CO2.,125.171,molecular_weight
3433,Provide the molar mass of the compound encoded as COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(C=NN=C(S)NC(C)(C)C)c(C(=O)O)c1O)CC2.,619.6520000000002,molecular_weight
3434,Compute the molecular weight of Cc1cccn1C(C)C in Daltons.,123.199,molecular_weight
3435,Report the molecular weight of the structure O=C1NC=CCOCO1.,129.115,molecular_weight
3436,Compute the molecular weight of O=C1C2CN3C1C3C2O in Daltons.,125.12699999999997,molecular_weight
3437,Determine the molecular weight corresponding to CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C.,478.0620000000001,molecular_weight
3438,"For the SMILES C#CC1(OC)C2CC1C2, return its molecular weight.",122.167,molecular_weight
3439,Report the molecular weight of the structure C/C(=N\CC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)c1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1.CC(C)[C@@H](C)NCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.CC(C)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3oc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CC(C)[C@H](NCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N1CCc2c1ccc1[nH]c(C(=O)N3C[C@@H](CBr)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)cc21.,4991.625999999994,molecular_weight
3440,Report the molecular weight of the structure NC1(C(=O)N2Cc3ccccc3C2)CCCC1.,230.31099999999992,molecular_weight
3441,What is the exact molar mass of c1cc(CC2CC2)on1?,123.155,molecular_weight
3442,Determine the molecular weight corresponding to NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c2I)cc1.,752.5150000000003,molecular_weight
3443,Provide the molar mass of the compound encoded as CCc1ccc([C@@H]2CN(CCCC#N)CCO2)cc1.,258.3649999999999,molecular_weight
3444,Calculate exactly the molecular weight for the compound Cc1nc(C2(NC3CC3)CN3CCC2CC3)sc1C.,277.43699999999995,molecular_weight
3445,Compute the molecular weight of CC1C=C(Cl)N(C(=O)Cl)CCC1 in Daltons.,208.088,molecular_weight
3446,What is the MW (g/mol) for O=C(Nc1ccc(F)cn1)c1ccc([S+]([O-])Cc2ccccc2O)nc1?,371.393,molecular_weight
3447,Calculate exactly the molecular weight for the compound COc1cccc([C@@H]2CC(=O)Nc3c2ncn3-c2ccccc2F)c1OC(C)C.,395.43400000000014,molecular_weight
3448,What is the MW (g/mol) for CN1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1(C)C?,272.352,molecular_weight
3449,Provide the molar mass of the compound encoded as CCC1CC(OC)C1=O.,128.171,molecular_weight
3450,What is the MW (g/mol) for Cc1cc(C)c(B(/C=C(/B2OC(C)(C)C(C)(C)O2)c2cccc(Br)c2)c2c(C)cc(C)cc2C)c(C)c1?,557.19,molecular_weight
3451,Calculate exactly the molecular weight for the compound O=CC12CCC1(CO)N2.,127.143,molecular_weight
3452,Compute the molecular weight of CCC1C=C(Cn2cc(C(=O)Nc3c[nH]c(=O)c(-c4cc5cc(OCCCN(CC)CC)ccc5[nH]4)c3)cn2)C=CC1 in Daltons.,568.7220000000003,molecular_weight
3453,Calculate exactly the molecular weight for the compound CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COCCCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.,881.3799999999999,molecular_weight
3454,"For the SMILES CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1, return its molecular weight.",422.48900000000026,molecular_weight
3455,Compute the molecular weight of C=CCNC(=O)c1cccnc1N1CCOCC1 in Daltons.,247.29799999999992,molecular_weight
3456,Find the molecular weight of the molecule with SMILES COc1cc(OC)c(NC(=O)N2CCOCC2)cc1Cl.,300.742,molecular_weight
3457,"For the SMILES Cc1nc(C(=O)NC2CCOC(C)(C)C2)c(-c2ccccc2)s1, return its molecular weight.",330.453,molecular_weight
3458,Report the molecular weight of the structure CCOC(=O)C1=C(CN(C)C2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1.,429.5610000000001,molecular_weight
3459,How heavy is the molecule COc1cccc(NC(=O)N(C)CC2Oc3ncc(C=Cc4ccccc4)cc3C(=O)N(C(C)CO)CC2C)c1 in Daltons?,544.6520000000003,molecular_weight
3460,Find the molecular weight of the molecule with SMILES CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)o2)cc1.,503.9640000000002,molecular_weight
3461,Provide the molar mass of the compound encoded as NN1CCCCC1.O.O.,136.195,molecular_weight
3462,Determine the molecular weight corresponding to CC1CC2OC12C=O.,112.128,molecular_weight
3463,Report the molecular weight of the structure Cc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl.,280.667,molecular_weight
3464,Find the molecular weight of the molecule with SMILES Cc1onc(CO)c1-c1cccn2c(CCCOc3cccc4ccccc34)c(C(=O)O)cc12.,456.49800000000016,molecular_weight
3465,What is the exact molar mass of Cc1cccc(-n2nc(C)cc2NC(=O)[C@H]2CCCO2)c1?,285.34700000000004,molecular_weight
3466,What is the MW (g/mol) for O=CNC1CC2OCC12?,127.143,molecular_weight
3467,What is the exact molar mass of Cc1cc(C(=O)NC2CCCCCC2)c(C)n1Cc1ccco1?,314.429,molecular_weight
3468,"For the SMILES CC1C=CC2C(=O)CC12, return its molecular weight.",122.167,molecular_weight
3469,How heavy is the molecule NNC(Cc1ccc(F)cc1F)c1cccc(F)c1Br in Daltons?,345.162,molecular_weight
3470,"For the SMILES Cn1nc(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2c1=O, return its molecular weight.",385.4230000000001,molecular_weight
3471,Provide the molar mass of the compound encoded as CN1CC[C@H]2CC[C@@H](C1)N2C(=O)CNS(C)(=O)=O.,275.374,molecular_weight
3472,Determine the molecular weight corresponding to Cc1cc(Br)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1C.,349.18400000000014,molecular_weight
3473,Report the molecular weight of the structure Cc1ccc(-n2ncc(C(=O)N3CCN(c4ccccc4F)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.,561.7020000000003,molecular_weight
3474,Calculate exactly the molecular weight for the compound CC1OC1CCN1CC1.,127.187,molecular_weight
3475,What is the MW (g/mol) for O=C(COC(=O)C=Cc1ccc(Cl)cc1)NCCN1C(=O)CSC1=O?,382.82500000000016,molecular_weight
3476,Compute the molecular weight of CCCO[Si]=O in Daltons.,103.173,molecular_weight
3477,What is the exact molar mass of Cc1cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c(C)s1?,413.52500000000026,molecular_weight
3478,"For the SMILES C#CC1C2C(C)CCN12, return its molecular weight.",121.183,molecular_weight
3479,What is the exact molar mass of Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCC5CCC4N5Cc4ccccc4F)cc23)ccn1?,469.5640000000002,molecular_weight
3480,How heavy is the molecule CC(C)C1(C)CCC1C in Daltons?,126.24299999999998,molecular_weight
3481,Find the molecular weight of the molecule with SMILES CC1CCN(C(CNC(=O)COc2ccc(C#N)cc2)c2cccs2)CC1.,383.5170000000001,molecular_weight
3482,Find the molecular weight of the molecule with SMILES CC(C)(C)c1ccc(CN2CCC(N3CCS(=O)(=O)CC3)CC2)s1.,370.5840000000002,molecular_weight
3483,Calculate exactly the molecular weight for the compound C#CC1C2C(=O)C(C)C12.,120.15099999999998,molecular_weight
3484,Find the molecular weight of the molecule with SMILES CC(=O)OC1CCC1.,114.144,molecular_weight
3485,Determine the products formed when the reactants C1CCOC1.CC(=O)[O-].CC(=O)[O-].CCOC(C)=O.COc1cccc([Mg+])c1.O.O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C(=O)N1Cc1cccnc1.[Br-].[Cl-].[Cl-].[Pd+2].[Zn+2] undergo reaction.,COc1cccc(-c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1,forward
3486,"Reactants: C1CCOC1.CC(C)(C)[O-].O=C(Cl)c1cccc([N+](=O)[O-])c1.[K+]
Products:",CC(C)(C)OC(=O)c1cccc([N+](=O)[O-])c1,forward
3487,"From the reaction defined solely by the reactants CCOC(=O)C(C)(C)Oc1ccc(O)cc1C.FC(F)(F)c1ccc(-c2cc(C(F)(F)F)c(CCl)cn2)cc1, predict the products.",CCOC(=O)C(C)(C)Oc1ccc(OCc2cnc(-c3ccc(C(F)(F)F)cc3)cc2C(F)(F)F)cc1C,forward
3488,"Based on the listed reactants (Brc1nccs1.C1CCOC1.CC(C)(O)CCO.CCc1c(Cn2ccnc2-c2nccs2)nc2ccc(Cl)nn12), predict the products of the reaction.",CCc1c(Cn2ccnc2-c2nccs2)nc2ccc(OCCC(C)(C)O)nn12,forward
3489,"Given the following reactants:
CN(C)C=O.COc1cccc(N)c1.Cc1nc(CCl)cs1.Cl.O=C([O-])[O-].[K+].[K+]
Predict the reaction products.",COc1cccc(NCc2csc(C)n2)c1,forward
3490,"Reactants: CC1CCC(N(C(=O)Nc2ncc(C=O)s2)C2CCCCC2)CC1.CCS(=O)(=O)N1CCNCC1.Cl
Products:",CCS(=O)(=O)N1CCN(Cc2cnc(NC(=O)N(C3CCCCC3)C3CCC(C)CC3)s2)CC1,forward
3491,What are the expected reaction products from the reactants C1CCOC1.CN(C)C=O.Cl.O=C(O)c1ccc(-c2ccc(Cl)cc2)s1.[Li]CCCC?,O=Cc1cc(-c2ccc(Cl)cc2)sc1C(=O)O,forward
3492,"Given the following reactants:
CC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1.N#Cc1ccc2ccc(=O)n(CCN3CCC(N)CC3)c2c1
Predict the reaction products.",NC1CCN(CCN2C(=O)COc3ccc(Br)cc32)CC1,forward
3493,"Using the given reaction specification:
Reactants: COC(=O)CC(C)(O)CC(N)=O.O.[Na+].[OH-]
Identify the products.",CC(O)(CC(N)=O)CC(=O)O,forward
3494,Consider the chemical reaction involving the reactants CN(C)C=O.O=C([O-])[O-].O=[N+]([O-])c1cc(Br)ccc1F.Oc1ccccc1.[K+].[K+]. What products are formed?,O=[N+]([O-])c1cc(Br)ccc1Oc1ccccc1,forward
3495,What are the expected reaction products from the reactants C=C1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C3OC132.CC(=O)O.O.O=S(=O)(O)O?,C=C1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C(O)=C12,forward
3496,"Using the given reaction specification:
Reactants: CCOC(=O)C=Cc1cc2cc(C#N)ccc2[nH]1.CCOC(C)=O.CO
Identify the products.",CCOC(=O)CCc1cc2cc(C#N)ccc2[nH]1,forward
3497,"Given the following reactants:
C1CCOC1.CO.COC(=O)c1ccc(C(C)(C)Oc2ccc3c(c2)C(c2ccccc2)=CC3)cc1.[Na+].[OH-]
Predict the reaction products.",CC(C)(Oc1ccc2c(c1)C(c1ccccc1)=CC2)c1ccc(C(=O)O)cc1,forward
3498,"For the reaction starting from reactants CCOC(=O)c1c(O)nc2cc(C(F)(F)F)ccc2c1C.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F, determine the resulting products.",CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc2cc(C(F)(F)F)ccc2c1C,forward
3499,"Reactants: C1CCOC1.CC1(C)CCNC1=O.C[Si](C)(C)[N-][Si](C)(C)C.O=C(Cl)OCc1ccccc1.[Li+]
Products:",CC1(C)CCN(C(=O)OCc2ccccc2)C1=O,forward
3500,Consider the chemical reaction involving the reactants CCOC(=O)CBr.CCOC(=O)c1ccc(C=Cc2ccc3c(c2)C(=O)CCC3(C)C)cc1.O=C1CCC2CC=CC=C2C1.[Zn].c1ccc2c(c1)CCCC2. What products are formed?,CCOC(=O)CC1(O)CCC(C)(C)c2ccc(C=Cc3ccc(C(=O)OCC)cc3)cc21,forward
3501,"Reactants: CC1(C)NN(C2C3CC4CC(C3)CC2C4)C1=O.Fc1c(Cl)cccc1CBr
Products:",CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1cccc(Cl)c1F,forward
3502,Determine the products formed when the reactants CCc1cc(O)ccc1O.ClCCl.O=C(Cl)C12CC3CC(CC(C3)C1)C2.c1ccncc1 undergo reaction.,CCc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)ccc1O,forward
3503,Consider the chemical reaction involving the reactants C1CCOC1.CC(C)CPc1ccccc1.Cc1cc(C)c(C(=O)Cl)c(C)c1.OO.[Li]CCCC. What products are formed?,Cc1cc(C)c(C(=O)P(=O)(CC(C)C)c2ccccc2)c(C)c1,forward
3504,Consider the chemical reaction involving the reactants CO.COC(=O)c1cccc2c1C(O)CCC2.Cl. What products are formed?,COC(=O)c1cccc2c1C=CCC2,forward
3505,"From the reaction defined solely by the reactants CC(=O)c1ccc2c(c1)NC(=O)CO2.CI.CN(C)C=O.O=C([O-])[O-].[Cs+].[Cs+], predict the products.",CC(=O)c1ccc2c(c1)N(C)C(=O)CO2,forward
3506,Consider the chemical reaction involving the reactants CC(=O)c1cccc(C(F)(F)F)c1.CCO.CON.Cl.c1ccncc1. What products are formed?,CON=C(C)c1cccc(C(F)(F)F)c1,forward
3507,Consider the chemical reaction involving the reactants CCCCCC(=O)c1cc(CCC(=O)OCC)ccc1OC.CCO.[BH4-].[Na+]. What products are formed?,CCCCCC(O)c1cc(CCC(=O)OCC)ccc1OC,forward
3508,"In the chemical transformation where the reactants are C1CCOC1.CC(=O)Oc1ccc(C2=COc3ccccc3O2)cc1.CO.O=C([O-])[O-].[K+].[K+], what compounds are produced?",Oc1ccc(C2=COc3ccccc3O2)cc1,forward
3509,Consider the chemical reaction involving the reactants COCCCOc1cc(C(=O)N(CC2CN(C(=O)OC(C)(C)C)CC2CN(C)C(=O)C2CC2)C(C)C)ccc1OC.ClCCl.O=C(O)C(F)(F)F.O=C([O-])O.[Na+]. What products are formed?,COCCCOc1cc(C(=O)N(CC2CNCC2CN(C)C(=O)C2CC2)C(C)C)ccc1OC,forward
3510,What are the expected reaction products from the reactants CCO.COc1ccc([N+](=O)[O-])c(Cl)n1.NC(CO)CO?,COc1ccc([N+](=O)[O-])c(NC(CO)CO)n1,forward
3511,"Reactants: NC1(c2ccccc2)CCC(=O)CC1.O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CNC1
Products:",NC1(c2ccccc2)CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1,forward
3512,Determine the products formed when the reactants C1COCCN1.CCN(CC)CC.ClCCl.N#Cc1cc(CBr)cc([N+](=O)[O-])c1 undergo reaction.,N#Cc1cc(CN2CCOCC2)cc([N+](=O)[O-])c1,forward
3513,"For the reaction starting from reactants CC(C)(C)OC(=O)CC(=O)c1cccc(-n2cccn2)c1.CN(C)c1cc(NC(=O)OC(C)(C)C)c(N)cc1Cl, determine the resulting products.",CN(C)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3cccn3)c2)cc1Cl,forward
3514,"Using the given reaction specification:
Reactants: CCO.CCOC(=O)C(NC(C)=O)C(=O)OCC.O=[N+]([O-])c1ccc(-c2ccc(CCl)o2)cc1.[Na]
Identify the products.",CCOC(=O)C(Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)(NC(C)=O)C(=O)OCC,forward
3515,"Reactants: CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.O=S(=O)(Cl)c1ccccc1.O=S(=O)([O-])O.[Na+].[OH-].c1ccc(COc2ccc3[nH]ccc3c2)cc1
Products:",O=S(=O)(c1ccccc1)n1ccc2cc(OCc3ccccc3)ccc21,forward
3516,"In the chemical transformation where the reactants are CC(C)NC(C)C.COC(=O)C(CO)NC(=O)OC(C)(C)C.CS(=O)(=O)Cl.ClCCl.Sc1ccccc1, what compounds are produced?",COC(=O)C(CSc1ccccc1)NC(=O)OC(C)(C)C,forward
3517,"Reactants: CC(C)(C)[Si](C)(C)OC1CC(CC(=O)[O-])CC(OC2CCCCO2)C1.CO.O=C([O-])[O-].[K+].[K+]
Products:",CC(C)(C)[Si](C)(C)OC1CC(O)CC(OC2CCCCO2)C1,forward
3518,"From the reaction defined solely by the reactants C1COCCO1.CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3nc(C4(O)CN(C(=O)OC(C)(C)C)C4)n(C)c3n2)cc1.CO.Cl.ClCCl.O=C(O)C(F)(F)F, predict the products.",CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3nc(C4(O)CNC4)n(C)c3n2)cc1,forward
3519,"Reactants: CCOC(C)=O.CNC(=O)c1cccc([N+](=O)[O-])c1Br.Cc1ccccc1.Nc1cncc(F)c1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C([O-])[O-].[Cs+].[Cs+].[Pd].[Pd]
Products:",CNC(=O)c1cccc([N+](=O)[O-])c1Nc1cncc(F)c1,forward
3520,"Based on the listed reactants (C1CCOC1.C=CCCCC.N#N), predict the products of the reaction.",CCCCC(C)C1CCCO1,forward
3521,"For the reaction starting from reactants CC(C)(C)n1nc(C=O)cc1-c1ccc(Cl)cc1.NCCN1CCN(c2ccccc2F)CC1, determine the resulting products.",CC(C)(C)n1nc(CNCCN2CCN(c3ccccc3F)CC2)cc1-c1ccc(Cl)cc1,forward
3522,What are the expected reaction products from the reactants CC(=O)O.CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=CC(=O)OC)cc2O)c1.CCOC(C)=O.CO?,CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2O)c1,forward
3523,"Using the given reaction specification:
Reactants: CC(C)=CCCC(C)=CCN(C(=O)c1ccccc1[N+](=O)[O-])c1ccc(N(C)C)cc1.CCO.Cl.[Fe]
Identify the products.",CC(C)=CCCC(C)=CCN(C(=O)c1ccccc1N)c1ccc(N(C)C)cc1,forward
3524,What are the expected reaction products from the reactants COc1cc(CBr)cc(OC)c1OC.Cc1ccccc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1?,COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC.[Br-],forward
3525,"Based on the listed reactants (BrCc1ccccc1.CN(C)C=O.COC(=O)c1ccc(O)cc1.O.O=C([O-])[O-].[K+].[K+]), predict the products of the reaction.",COC(=O)c1ccc(OCc2ccccc2)cc1,forward
3526,Consider the chemical reaction involving the reactants CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C(C(C)CCC=O)CCC32)C1.CO.C[O-].Cl.[CH3].[Na+]. What products are formed?,CC(CCC=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C,forward
3527,"Reactants: Cc1coc2cc(O)ccc2c1=O.O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccncc1
Products:",Cc1coc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1=O,forward
3528,Consider the chemical reaction involving the reactants C1COCCO1.CCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.CCOC(C)=O.O.O=C([O-])[O-].O=[N+]([O-])c1ccc(Br)cc1.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1. What products are formed?,CCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(-c3ccc([N+](=O)[O-])cc3)ccc12,forward
3529,"From the reaction defined solely by the reactants O=S(=O)(Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(Cl)n2)c1Cl)c1cc(F)ccc1F.[NH4+].[OH-], predict the products.",Nc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2Cl)n1,forward
3530,"Using the given reaction specification:
Reactants: Br.Br.CCC(=O)c1cnc(Cl)cc1C.O=C([O-])[O-].[Na+].[Na+]
Identify the products.",Cc1cc(Cl)ncc1C(=O)C(C)Br,forward
3531,Determine the products formed when the reactants Br.BrCc1ccccn1.COC(=O)c1ccc(O)cc1F undergo reaction.,COC(=O)c1ccc(OCc2ccccn2)cc1F,forward
3532,"Given the following reactants:
CC(=O)[O-].CC(=O)[O-].CC1=CCC(C(C)C)CC1.FC(F)(F)c1ccccc1.O.O.O.O=C(C(F)(F)F)C(F)(F)F.O=C1c2ccccc2C(=O)N1O.OC(c1ccccc1)c1ccccc1.[Co+2]
Predict the reaction products.",CC(C)C1CCC2(C)OC2C1,forward
3533,"Using the given reaction specification:
Reactants: C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(CC)CC.CCOC(C)=O.O=S(=O)(Cl)C(F)(F)F
Identify the products.",CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C(F)(F)F)CC1,forward
3534,"Based on the listed reactants (CC(=O)O.CC(C)(C)[N+](=O)[O-].CCO.O=Cc1cn[nH]c1.[Zn]), predict the products of the reaction.",CC(C)(C)[N+]([O-])=Cc1cn[nH]c1,forward
3535,Determine the products formed when the reactants C1CCOC1.CC(C)(C)[O-].CN(C)C=O.ClC(Cl)Cl.O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1.[K+] undergo reaction.,O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1C(Cl)Cl,forward
3536,"Given the following reactants:
CCOC(C)=O.COCCOC.Nc1ncc(F)cc1Br.O.O=C([O-])[O-].OB(O)c1ccc(OC2CCCCC2)nc1.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
Predict the reaction products.",Nc1ncc(F)cc1-c1ccc(OC2CCCCC2)nc1,forward
3537,What are the expected reaction products from the reactants CN(C)c1ccncc1.Cc1cc2cnn(CCO[Si](C)(C)C(C)(C)C)c2cc1N.Cl.O=C1CC(c2ccc(F)cc2)C(C(=O)O)=CN1.[Cl-].c1ccncc1?,Cc1cc2cnn(CCO[Si](C)(C)C(C)(C)C)c2cc1NC(=O)C1=CNC(=O)CC1c1ccc(F)cc1,forward
3538,"Based on the listed reactants (CC(C)=O.CI.OCc1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc12.[K+].[OH-]), predict the products of the reaction.",Cn1c(-c2ccc(C(F)(F)F)cc2)nc2c(CO)cccc21,forward
3539,"Reactants: CCN(C(C)C)C(C)C.CN(C)C=O.CNCC(O)c1ncccn1.Cc1c(CCl)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12.Cl.Cl.O
Products:",Cc1c(CN(C)CC(O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12,forward
3540,"From the reaction defined solely by the reactants CC(C)(C)c1ccccc1.CC(C)C(=O)Cl, predict the products.",CC(C)C(=O)c1ccc(C(C)(C)C)cc1,forward
3541,What are the expected reaction products from the reactants C1CCOC1.CC(C)(C)c1ccc(S(=O)(=O)Cl)cc1.CO.Cc1noc(N)c1Br.Cl.O.[H-].[Na+]?,Cc1noc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Br,forward
3542,Determine the products formed when the reactants CCN(CC)CC.Cl.Cl.ClCCl.Fc1ccc(SC2CCNCC2)cc1.O=C(Cl)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1 undergo reaction.,O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCC(Sc2ccc(F)cc2)CC1,forward
3543,"Given the following reactants:
CCN(CC)CC.CS(C)=O.ClCCl.O.O=C(Cl)C(=O)Cl.O=c1cc(Cl)c2ccc(C(F)(F)F)cc2n1CCO
Predict the reaction products.",O=CCn1c(=O)cc(Cl)c2ccc(C(F)(F)F)cc21,forward
3544,"Based on the listed reactants (CC(=O)N(C)C.CC(C)(C)[O-].CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Cc1cc(N)n(-c2ccccc2)n1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=S(=O)(Nc1nccs1)c1ccc(Br)cn1.[Na+].[Pd].[Pd]), predict the products of the reaction.",Cc1cc(Nc2ccc(S(=O)(=O)Nc3nccs3)nc2)n(-c2ccccc2)n1,forward
3545,Determine the products formed when the reactants C=CC(=O)OC.COC(=O)c1ccco1 undergo reaction.,COC(=O)C=Cc1ccc(C(=O)OC)o1,forward
3546,What are the expected reaction products from the reactants CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCCCCCC=O.CN(C)c1ccc(N)cc1.ClCCl.O=C([O-])O.[Na+]?,CCCCCCCNc1ccc(N(C)C)cc1,forward
3547,"Given the following reactants:
CCCCn1c(=O)c2cc(C(=O)OCC)cn2c2cc(Cl)ccc21.CCO
Predict the reaction products.",CCCCn1c(=O)c2cc(C(=O)O)cn2c2cc(Cl)ccc21,forward
3548,"Using the given reaction specification:
Reactants: COc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1C=O.O.O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-].c1cc[nH+]cc1.c1cc[nH+]cc1
Identify the products.",COc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)O,forward
3549,"From the reaction defined solely by the reactants COC(=O)C(Br)c1ccc(Sc2ccc(Cl)cc2)cc1.Oc1ccc(Cl)cc1, predict the products.",COC(=O)C(Oc1ccc(Cl)cc1)c1ccc(Sc2ccc(Cl)cc2)cc1,forward
3550,"Given the following reactants:
COC(=O)c1cc(=O)n(CC2OCCO2)c2cc(OC)ccc12.O=C(O)C(F)(F)F
Predict the reaction products.",COC(=O)c1cc(=O)n(CC=O)c2cc(OC)ccc12,forward
3551,"In the chemical transformation where the reactants are C=C1CC(=O)O1.CCN(CC)CC.C[Si](C)(C)CCO, what compounds are produced?",CC(=O)CC(=O)OCC[Si](C)(C)C,forward
3552,"Given the following reactants:
CCN(CC)CC.CN(Cc1ccccc1)C(=O)C(N)c1ccccc1.CS(=O)(=O)O.Cl.Cl.ClCCl.Cn1c(C(=O)O)cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc21.O.On1nnc2ccccc21.[Na]
Predict the reaction products.",CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1,forward
3553,"Reactants: CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(C=O)c4)cc23)CC1.CS(C)=O.OCC1CCCN1.[Na+]
Products:",CC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5CO)c4)cc23)CC1,forward
3554,"From the reaction defined solely by the reactants CC#N.O.O.O.O=C(C(F)(F)F)C(F)(F)F.c1cc(CNc2nccs2)ccn1.c1ccccc1, predict the products.",OC(c1cnc(NCc2ccncc2)s1)(C(F)(F)F)C(F)(F)F,forward
3555,"Given the following reactants:
BrCCCCCCOCc1ccccc1.COc1cc(N)c(Cl)cc1C(=O)NCC1CCNCC1.Cl.Cl
Predict the reaction products.",COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCCOCc2ccccc2)CC1,forward
3556,"In the chemical transformation where the reactants are CCOC(=O)Cc1csc(N)n1.COc1cc(C)ccc1S(=O)(=O)Cl, what compounds are produced?",CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(C)cc2OC)n1,forward
3557,Consider the chemical reaction involving the reactants C1CCOC1.CC(Br)(CC(Cl)(Cl)Cl)c1cc(Cl)nc(Cl)c1.CC1(C)CCCC(C)(C)N1.CCCCCC.[Li]CCCC. What products are formed?,C=C(CC(Cl)(Cl)Cl)c1cc(Cl)nc(Cl)c1,forward
3558,"Using the given reaction specification:
Reactants: CCC(N)C(=O)OCC(C)C.O=C(O)Cc1ccc(Cl)cc1Cl
Identify the products.",CCC(NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OCC(C)C,forward
3559,Consider the chemical reaction involving the reactants C1CCOC1.CCN(CC)CC.CS(=O)(=O)Cl.NC1CCCc2ccc([N+](=O)[O-])cc21.O. What products are formed?,CS(=O)(=O)NC1CCCc2ccc([N+](=O)[O-])cc21,forward
3560,"Reactants: CC(C)=O.CSCc1cn(C)c2ccccc2c1=O.ClCCl.O=C(OO)c1cccc(Cl)c1
Products:",Cn1cc(CS(C)=O)c(=O)c2ccccc21,forward
3561,"Based on the listed reactants (CC(C)(C)[O-].CS(C)=O.O=C(CBr)C1CC1.O=C([O-])[O-].Oc1ccc(Br)cc1.[K+].[K+].[K+]), predict the products of the reaction.",O=C(COc1ccc(Br)cc1)C1CC1,forward
3562,"Using the given reaction specification:
Reactants: C(=NC1CCCCC1)=NC1CCCCC1.CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.CC(O)c1cc(Br)cc(C(F)(F)F)c1.CN(C)c1ccccn1.Cc1ccccc1.ClCCl
Identify the products.",CC(OC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(Br)cc(C(F)(F)F)c1,forward
3563,"In the chemical transformation where the reactants are COc1cc2nccc(Oc3ccc4c(C(=O)O)cccc4c3)c2cc1OC.NCc1ccc(C(=O)Nc2ccccc2N)cc1, what compounds are produced?",COc1cc2nccc(Oc3ccc4c(C(=O)NCc5ccc(C(=O)Nc6ccccc6N)cc5)cccc4c3)c2cc1OC,forward
3564,Determine the products formed when the reactants COc1ccc(C(O)CNCc2cccc(C)c2)cc1OC.O=C(O)C(F)(F)F.O=S(=O)(O)O undergo reaction.,COc1ccc(C2CNCc3cc(C)ccc32)cc1OC,forward
3565,"Reactants: CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)oc4ccc(F)cc4c3=O)cc2)CCC1.COc1cc2oc(-c3ccccc3)c(I)c(=O)c2cc1C
Products:",COc1cc2oc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(=O)c2cc1C,forward
3566,"Reactants: BrCc1ccccc1.CCOC(=O)c1nc2ccccc2[nH]c1=O.CN(C)C=O.O.[H-].[Na+]
Products:",CCOC(=O)c1nc2ccccc2n(Cc2ccccc2)c1=O,forward
3567,"For the reaction starting from reactants CC(=O)O.CCOC(=O)c1cc(O)cc(C(=O)OCC)c1.O, determine the resulting products.",CCOC(=O)c1cc(C=O)cc(C(=O)OCC)c1,forward
3568,"Using the given reaction specification:
Reactants: CC(=O)O.CC(=O)[O-].CC(=O)c1ccc(C)cc1.CCOC(=O)CC#N.CCOC(C)=O.[NH4+].c1ccccc1
Identify the products.",CCOC(=O)C(C#N)=C(C)c1ccc(C)cc1,forward
3569,"From the reaction defined solely by the reactants C1CCOC1.CCOC(C)=O.O=C1CCC(=O)N1Br.O=S(=O)(O)O.[Cl-].[NH4+].c1cnc2[nH]ccc2c1, predict the products.",Brc1c[nH]c2ncccc12,forward
3570,"Using the given reaction specification:
Reactants: CC(C)NO.O=Cc1ccc2c(c1)OCCO2
Identify the products.",CC(C)[N+]([O-])=Cc1ccc2c(c1)OCCO2,forward
3571,"From the reaction defined solely by the reactants CO.Cc1ccc2nc(-c3ccc(C#N)cc3)cn2c1.O=S(=O)(O)O.c1ccccc1, predict the products.",Cc1ccc2nc(-c3ccc(C=O)cc3)cn2c1,forward
3572,"Based on the listed reactants (CC(=O)c1cc(Oc2ccccc2)c(NS(C)(=O)=O)cc1OCc1ccccc1.CCOC(=O)OCC.O.[H-].[Na+]), predict the products of the reaction.",CCOC(=O)CC(=O)c1cc(Oc2ccccc2)c(NS(C)(=O)=O)cc1OCc1ccccc1,forward
3573,"Reactants: Cc1nn(-c2ccc(CCNC(=O)Oc3ccccc3)cc2)c(C)c1-c1cccc(C(N)=O)c1.NS(=O)(=O)c1ccc(F)cc1F
Products:",Cc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3ccc(F)cc3F)cc2)c(C)c1-c1cccc(C(N)=O)c1,forward
3574,"Using the given reaction specification:
Reactants: CCOC(=O)C1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1.CCOCC.O
Identify the products.",CC(Cc1ccc(C(C)(C)C)cc1)CN1CCC(CO)CC1,forward
3575,"Given the following reactants:
CC(=O)[O-].CO.Cl.NO.O=C1CCCCC1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.[K+]
Predict the reaction products.",O=S(=O)(C1CCCCC1=NO)N1CCN(c2ccc(F)cc2)CC1,forward
3576,Determine the products formed when the reactants CC(=O)Oc1cccc(C(=O)Cl)c1C.CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(N)CSc1ccccc1.CCOC(C)=O.O.O=C([O-])O.[Na+] undergo reaction.,CC(=O)Oc1cccc(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)c1C,forward
3577,"Using the given reaction specification:
Reactants: CCN(C(C)C)C(C)C.CN(C)C=O.Cl.FC(F)(F)c1nnc2ccc(Cl)nn12.O.O=C1CCNCC1
Identify the products.",O=C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,forward
3578,What are the expected reaction products from the reactants CO.Cl.N#CCc1nc2cnc(Br)cc2n1-c1ccccc1.O=N[O-].[Na+]?,N#CC(=NO)c1nc2cnc(Br)cc2n1-c1ccccc1,forward
3579,Determine the products formed when the reactants CN(C(=O)OC(C)(C)C)c1cc(Cl)ccc1[N+](=O)[O-].CN(C)C=O.COc1ccc(O)cc1.[H-].[Na+] undergo reaction.,COc1ccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c2)cc1,forward
3580,"From the reaction defined solely by the reactants CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCCCCC.CCO.CCOCC.Cc1ccccc1.Nc1ccc(Oc2cc(NC(=O)N3CCC(CN4CCCC4)CC3)ncn2)c(F)c1.O=C(Cc1ccc(F)cc1)N=C=S, predict the products.",O=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(Oc2cc(NC(=O)N3CCC(CN4CCCC4)CC3)ncn2)c(F)c1,forward
3581,What are the expected reaction products from the reactants COC(=O)Cc1ccc(Cl)cc1.CS(C)=O.C[O-].Cl.O.[Na+]?,COC(=O)C(CO)c1ccc(Cl)cc1,forward
3582,"Using the given reaction specification:
Reactants: CCOCC.COCCOCc1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O.Cl.ClCCl
Identify the products.",COCCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,forward
3583,"Using the given reaction specification:
Reactants: CC(C)(C)OC(=O)Nc1ncc(C(NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1.ClCCl.O=C(O)C(F)(F)F
Identify the products.",CC(C)(C)S(=O)NC(c1cnc(N)s1)c1ccc(F)cc1Cl,forward
3584,"Based on the listed reactants (CC(C)(C)c1ccc(S(N)(=O)=O)cc1.CCN(C(C)C)C(C)C.CS(C)=O.CSc1nc(Cl)c(-c2ccccc2)c(Cl)n1.O.[K]), predict the products of the reaction.",CSc1nc(Cl)c(-c2ccccc2)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1,forward
3585,"For the chemical transformation leading to products CNC(=O)Nc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1, determine the necessary reactants.",CN=C=O.Nc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1,retro
3586,"Based on the listed products (O=Cc1cncc(Br)c1), predict the reactants involved in their formation.",OCc1cncc(Br)c1,retro
3587,"Given the following products:
C[C@@H]1CN(C)CCN1c1nc(Cl)nc(N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
Predict the reactants required for their synthesis.",CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1nc(Cl)nc(Cl)c1F.C[C@@H]1CN(C)CCN1,retro
3588,"In the retrosynthetic analysis of products O=C1CCN(CCC2(F)C=CC=CC2)CC1, what reactants are required?",COC(=O)C1CN(CCC2(F)C=CC=CC2)CCC1=O,retro
3589,"Based on the listed products (Ic1ccccc1OC1CCCCO1), predict the reactants involved in their formation.",C1=COCCC1.Oc1ccccc1I,retro
3590,"In the retrosynthetic analysis of products Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1, what reactants are required?",Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(N)C2)n1.O=C(Cl)c1ccccc1,retro
3591,What reactants would produce the products COCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1Cc1ccc(F)cc1 in a chemical reaction?,BrC(Br)(Br)Br.COCOc1ccc(Cc2c(C)cc(CO)cc2C)cc1Cc1ccc(F)cc1,retro
3592,"For the chemical transformation leading to products CN1C(=O)OC(C)(C)c2cc(Nc3ccccc3Cl)ccc21, determine the necessary reactants.",CN1C(=O)OC(C)(C)c2cc(N)ccc21.OB(O)c1ccccc1Cl,retro
3593,What reactants would produce the products Cc1noc(C)c1-c1cc(CNC(C)C)c2[nH]c(=O)n3c2c1OCC3c1ccccn1 in a chemical reaction?,CC(C)N.Cc1noc(C)c1-c1cc(C=O)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1,retro
3594,"In the retrosynthetic analysis of products CCc1ccc(CCOc2ccc(N)cc2)nc1, what reactants are required?",CCc1ccc(CCOc2ccc([N+](=O)[O-])cc2)nc1,retro
3595,"Products: C=CCOc1ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)cc1
Reactants:",C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1,retro
3596,What reactants would produce the products CC(C)NC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2C1 in a chemical reaction?,CC(C)N=C=O.c1cc2c(cc1OCCCN1CCCCC1)CNCC2,retro
3597,"For the chemical transformation leading to products CCN(CC)CCCNc1nc(-c2ccc(C(=O)O)cc2)c2ccc(=O)n(-c3c(F)cccc3F)c2n1, determine the necessary reactants.",CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCN(CC)CCCNc1nc(Cl)c2ccc(=O)n(-c3c(F)cccc3F)c2n1,retro
3598,"In the retrosynthetic analysis of products CC1(c2cc(Cn3ncc([N+](=O)[O-])n3)on2)OCCO1, what reactants are required?",CC(=O)c1cc(Cn2ncc([N+](=O)[O-])n2)on1.OCCO,retro
3599,Determine the reactants that could give rise to the products COCCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1.,COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1.COCCN,retro
3600,"Products: COC(=O)c1cc(NS(C)(=O)=O)ccc1Br
Reactants:",COC(=O)c1cc(N)ccc1Br.CS(=O)(=O)Cl,retro
3601,"Products: O=C(C1CCOCC1)N1CC=C(c2ccc(OCc3ccccc3)cc2)CC1
Reactants:",C1=C(c2ccc(OCc3ccccc3)cc2)CCNC1.O=C(O)C1CCOCC1,retro
3602,"Given the following products:
O=C(NCc1cccc2ccccc12)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
Predict the reactants required for their synthesis.",NCc1cccc2ccccc12.O=C(O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1,retro
3603,"In the retrosynthetic analysis of products CCCCCOc1ccc(C=O)cc1C, what reactants are required?",CCCCCBr.Cc1cc(C=O)ccc1O,retro
3604,"Given the following products:
O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3C(=O)O)c2)cc1
Predict the reactants required for their synthesis.",CC(C)(C)OC(=O)CCc1ccc(OCc2cccc(-c3ccccc3C(=O)O)c2)cc1,retro
3605,"Products: COC(=O)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(C)(C)C
Reactants:",COC(=O)[C@@H](N)C(C)(C)C.O=C(F)OC12CC3CC(CC(C3)C1)C2,retro
3606,Consider the target products CC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2ccc(OCCC(=O)N3C[C@H]4OC(C)(C)O[C@@H]4C3)cc2)cc1. What reactants would be used to synthesize them?,CC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2ccc(OCCC(=O)O)cc2)cc1.CC1(C)O[C@@H]2CNC[C@H]2O1,retro
3607,"Given the following products:
O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)[C@@H]1COCCN1C[C@H]1CCCN1
Predict the reactants required for their synthesis.",CC(C)(C)OC(=O)N1CCC[C@@H]1CN1CCOC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12,retro
3608,"From the reaction defined by the products Cc1ccc(S(=O)(=O)OCCOCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1, predict the corresponding reactants.",Cc1ccc(S(=O)(=O)Cl)cc1.OCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1,retro
3609,"Using the given reaction specification:
Products: Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c(OCc3ccccc3)n2)cc1
Identify the reactants.",Cc1ccc(S(=O)(=O)n2cc(I)c(OCc3ccccc3)n2)cc1.OB(O)c1ccsc1,retro
3610,"Products: COC(=O)Cc1cccc(NCCCBr)c1
Reactants:",BrCCCBr.COC(=O)Cc1cccc(N)c1,retro
3611,Determine the reactants that could give rise to the products Nc1ccc(-c2c(F)cccc2C(F)(F)F)cc1N.,Nc1ccc(-c2c(F)cccc2C(F)(F)F)cc1[N+](=O)[O-],retro
3612,"Given the following products:
Cc1cc(C(=O)N2CCC(O)CC2)ncc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(F)cc1
Predict the reactants required for their synthesis.",Cc1cc(C(=O)O)ncc1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(F)cc1.OC1CCNCC1,retro
3613,"Using the given reaction specification:
Products: COc1ccc(-c2cn(CCN3CCCCC3)nc2OCc2ccccc2)cc1
Identify the reactants.",Brc1cn(CCN2CCCCC2)nc1OCc1ccccc1.COc1ccc(B(O)O)cc1,retro
3614,What reactants would produce the products Cc1nc(COc2ccc(Cn3cc(CCC(=O)O)c(-c4ccccc4)c3)cc2)cs1 in a chemical reaction?,CCOC(=O)CCc1cn(Cc2ccc(OCc3csc(C)n3)cc2)cc1-c1ccccc1,retro
3615,"Given the following products:
CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC1
Predict the reactants required for their synthesis.",CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1(c2ccc(Br)cc2)CC1,retro
3616,What reactants would produce the products Cc1cc2cc(Nc3ccnc4cc(-c5nccs5)sc34)ccc2[nH]1 in a chemical reaction?,Cc1cc2cc(N)ccc2[nH]1.Clc1ccnc2cc(-c3nccs3)sc12,retro
3617,"Given the following products:
COc1nn(C)c(=O)n1Cc1cc(-c2ccccn2)ccc1C
Predict the reactants required for their synthesis.",COc1nn(C)c(=O)n1Cc1cc(Br)ccc1C.C[Sn](C)(C)c1ccccn1,retro
3618,"Products: C=CCNc1nc(NCC(C)(C)C)nc2ccc([N+](=O)[O-])cc12
Reactants:",C=CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12.CC(C)(C)CN,retro
3619,Consider the target products Cc1c2c(=O)n(CCCNC(=O)OC(C)(C)C)c3ccc(-c4ccc(C#N)cc4)cc3c2nn1C1CCCCO1. What reactants would be used to synthesize them?,Cc1c2c(=O)n(CCCNC(=O)OC(C)(C)C)c3ccc(Br)cc3c2nn1C1CCCCO1.N#Cc1ccc(B(O)O)cc1,retro
3620,"In the retrosynthetic analysis of products C=CCC(C)(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1, what reactants are required?",C=CCC(C)(C)CCO.O=C(Cl)c1ccc([N+](=O)[O-])cc1,retro
3621,"Products: CC(=NO)c1ccc(N)cc1
Reactants:",CC(=O)c1ccc(N)cc1.NO,retro
3622,"Based on the listed products (Cc1cnc(N2CCN(C(=O)c3ccc(N4C(=O)NC(=O)C4(C)C)cc3F)CC2)c(C)c1), predict the reactants involved in their formation.",COc1ccc(CN2C(=O)N(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C(C)(C)C2=O)cc1,retro
3623,"Products: CC(C)c1nc2c(c(I)c1[C@@H](O)c1ccc(OCc3ccccc3)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
Reactants:",CC(C)c1nc2c(c(I)c1C=O)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.[Mg+]c1ccc(OCc2ccccc2)cc1,retro
3624,"From the reaction defined by the products OCCN(Cc1ccccc1)c1ccc2c(-c3[nH]ncc3-c3cccc(Cl)c3)c[nH]c2n1, predict the corresponding reactants.",CC(C)(C)[Si](C)(C)OCCN(Cc1ccccc1)c1ccc2c(-c3[nH]ncc3-c3cccc(Cl)c3)c[nH]c2n1,retro
3625,Consider the target products CC(=O)Oc1ccc(C2CCC(=O)CC2)cc1. What reactants would be used to synthesize them?,CC(=O)Cl.O=C1CCC(c2ccc(O)cc2)CC1,retro
3626,"Given the following products:
CSc1ccc(OCc2ccccc2)cc1C
Predict the reactants required for their synthesis.",BrCc1ccccc1.CSc1ccc(O)cc1C,retro
3627,Consider the target products CC(C)(C)OC(=O)N1CCC(OCCO)CC1. What reactants would be used to synthesize them?,CC(C)(C)OC(=O)COC1CCN(C(=O)OC(C)(C)C)CC1,retro
3628,"For the chemical transformation leading to products CN(N)c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn2-c1cc(N)c(F)cc1F, determine the necessary reactants.",CNN.Nc1cc(-n2cc(C(=O)O)c(=O)c3cc([N+](=O)[O-])c(F)cc32)c(F)cc1F,retro
3629,Determine the reactants that could give rise to the products CCC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C.,C=CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C,retro
3630,"Based on the listed products (CCCCOCCOc1ccc(-c2cc3c4c(c2)CCCN4CCC(C(=O)O)=C3)cc1), predict the reactants involved in their formation.",CCCCOCCOc1ccc(-c2cc3c4c(c2)CCCN4CCC(C(=O)OCC)=C3)cc1,retro
3631,"Using the given reaction specification:
Products: O=C1CCCN1c1ncnc2c1cnn2CCN1CCCCC1
Identify the reactants.",Clc1ncnc2c1cnn2CCN1CCCCC1.O=C1CCCN1,retro
3632,Consider the target products O=[N+]([O-])c1cccnc1OCC1CC1(F)F. What reactants would be used to synthesize them?,O=[N+]([O-])c1cccnc1F.OCC1CC1(F)F,retro
3633,"In the retrosynthetic analysis of products CCCCc1cn(C(C)(C)C)s/c1=N\C(=O)C1(C)CCC(C(=O)NC)C1(C)C, what reactants are required?",CCCCc1cn(C(C)(C)C)s/c1=N\C(=O)C1(C)CCC(C(=O)O)C1(C)C.CN,retro
3634,"In the retrosynthetic analysis of products COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-], what reactants are required?",CC(C)(C)OC(=O)N1CCNCC1.COc1cc(F)ccc1[N+](=O)[O-],retro
3635,"Using the given reaction specification:
Products: CCOC(=O)C1CCN(CCn2cccc(-c3ccc(C(=O)O)cc3)c2=O)CC1
Identify the reactants.",CCOC(=O)C1CCN(CCn2cccc(-c3ccc(C(=O)OCc4ccccc4)cc3)c2=O)CC1,retro
3636,"Given the following products:
CNC(=O)c1cnc(N)s1
Predict the reactants required for their synthesis.",CNC(=O)c1cnc(NC(=O)OC(C)(C)C)s1,retro
3637,"Given the following products:
CC(=O)Nc1cc(C)c(Br)cc1C(C)=O
Predict the reactants required for their synthesis.",CC(=O)Cl.CC(=O)c1cc(Br)c(C)cc1N,retro
3638,"Given the following products:
O=C(O)c1ccc(-c2ccc(C[C@@H]3CCN(C4CCCCC4)C3=O)c3ccccc23)cc1
Predict the reactants required for their synthesis.",COC(=O)c1ccc(-c2ccc(C[C@@H]3CCN(C4CCCCC4)C3=O)c3ccccc23)cc1,retro
3639,"Given the following products:
CCCCN(CC(=O)O)c1cc(Br)ccc1[N+](=O)[O-]
Predict the reactants required for their synthesis.",CCCCNCC(=O)O.O=[N+]([O-])c1ccc(Br)cc1F,retro
3640,What reactants would produce the products CC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C2CCCCC2)CC1 in a chemical reaction?,CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1.[N-]=[N+]=[N-],retro
3641,Determine the reactants that could give rise to the products CCCCCC1CCC(c2cccc(F)c2F)(C2CCC(=COC)CC2)CC1.,CC(C)(C)[O-].CCCCCC1CCC(c2cccc(F)c2F)(C2CCC(=O)CC2)CC1,retro
3642,Consider the target products c1ccc2oc(C3CCN(CC4CC4)CC3)cc2c1. What reactants would be used to synthesize them?,O=C(C1CC1)N1CCC(c2cc3ccccc3o2)CC1,retro
3643,"From the reaction defined by the products CCOC(=O)c1cnc(N)c2c(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)csc12, predict the corresponding reactants.",CCOC(=O)c1cnc(Cl)c2c(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)csc12.N,retro
3644,"Products: COC(=O)c1[nH]c2cc(Cl)cc3c2c1C(CC(=O)O)CC3
Reactants:",COC(=O)c1[nH]c2cc(Cl)cc3c2c1C(CC(=O)OC(C)(C)C)CC3,retro
3645,Consider the target products COc1nc(N2CCC(O)CC2)nc2oc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c12. What reactants would be used to synthesize them?,COc1nc(N2CCC(O)CC2)nc2oc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c12,retro
3646,"In the retrosynthetic analysis of products CCC1(CC)CCC(c2cc(N3CCC[C@H](OC)C3)ccc2N2CCNCC2)CC1, what reactants are required?",CCC1(CC)CCC(c2cc(N3CCC[C@H](OC)C3)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1,retro
3647,"Given the following products:
CNCc1ccc2c(c1OC)OCO2
Predict the reactants required for their synthesis.",CN.COc1c(C=O)ccc2c1OCO2,retro
3648,"Products: CC(C)CN(C(=O)c1nc2ccccc2n1CCc1cccs1)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
Reactants:",CC(C)CN(C(=O)c1nc2ccccc2[nH]1)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.CS(=O)(=O)OCCc1cccs1,retro
3649,What reactants would produce the products Oc1ccc2cc(-c3cnc(-c4ccccc4)o3)ccc2c1 in a chemical reaction?,COc1ccc2cc(-c3cnc(-c4ccccc4)o3)ccc2c1,retro
3650,"Using the given reaction specification:
Products: CN1C(=O)CC[C@]2(C)c3ccc(-c4cccs4)cc3CC[C@@H]12
Identify the reactants.",CCCC[Sn](CCCC)(CCCC)c1cccs1.CN1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12,retro
3651,"For the chemical transformation leading to products O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C=NO)nc2)c(F)c1, determine the necessary reactants.",NO.O=Cc1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1,retro
3652,"In the retrosynthetic analysis of products COc1cc2c(cc1Cl)CCN(C(=O)c1ccc(OCCN(C)C)cc1)CC2c1cccc2c1OCC2, what reactants are required?",CN(C)CCOc1ccc(C(=O)O)cc1.COc1cc2c(cc1Cl)CCNCC2c1cccc2c1OCC2,retro
3653,Consider the target products N#Cc1cc(Oc2ccc(N)cc2F)ccn1. What reactants would be used to synthesize them?,N#Cc1cc(Cl)ccn1.Nc1ccc(O)c(F)c1,retro
3654,"For the chemical transformation leading to products O=C(Nc1ccc(CN(CCCN2CCOCC2)Cc2ccccc2)cc1)N1Cc2ccccc2C1, determine the necessary reactants.",O=C(Nc1ccc(C(=O)N(CCCN2CCOCC2)Cc2ccccc2)cc1)N1Cc2ccccc2C1,retro
3655,"Based on the listed products (C(=C/c1nc(COc2ccccc2CCCn2ccnc2)co1)\c1ccccc1), predict the reactants involved in their formation.",CS(=O)(=O)OCCCc1ccccc1OCc1coc(/C=C/c2ccccc2)n1.c1c[nH]cn1,retro
3656,"Using the given reaction specification:
Products: Cc1cn(-c2ccc3c(N)ncc(Br)c3c2)c2c1C(=O)CC(C)(C)C2
Identify the reactants.",Cc1c[nH]c2c1C(=O)CC(C)(C)C2.Nc1ncc(Br)c2cc(F)ccc12,retro
3657,Consider the target products N#CC1(c2ccncc2)CCNCC1. What reactants would be used to synthesize them?,CC(C)(C)OC(=O)N1CCC(C#N)(c2ccncc2)CC1,retro
3658,"For the chemical transformation leading to products CC1(c2ccc(F)cc2)Cc2cc(O)c(Cl)c(Cl)c2C1=O, determine the necessary reactants.",COc1cc2c(c(Cl)c1Cl)C(=O)C(C)(c1ccc(F)cc1)C2,retro
3659,"Products: CC(C)(C)OC(=O)N1CCC(Oc2ncccc2F)CC1
Reactants:",CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.Oc1ncccc1F,retro
3660,"Given the following products:
Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(CC(=O)O)CC3)cc2c1=O
Predict the reactants required for their synthesis.",Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(CC(=O)OC(C)(C)C)CC3)cc2c1=O,retro
3661,"Using the given reaction specification:
Products: FC(F)(F)c1ccccc1-c1nccnc1N1CCNCC1
Identify the reactants.",CC(C)(C)OC(=O)N1CCN(c2nccnc2-c2ccccc2C(F)(F)F)CC1,retro
3662,"Based on the listed products (CC(=O)NCc1ccc2oc([N+](=O)[O-])c(-c3ccccc3)c2c1), predict the reactants involved in their formation.",CC(=O)OC(C)=O.NCc1ccc2oc([N+](=O)[O-])c(-c3ccccc3)c2c1,retro
3663,"In the retrosynthetic analysis of products N#Cc1ccc(-c2ccc(C=O)cc2)cc1, what reactants are required?",N#C[Cu].O=Cc1ccc(-c2ccc(Br)cc2)cc1,retro
3664,"From the reaction defined by the products O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)cccc21, predict the corresponding reactants.",Nc1ccc(CCO)cc1.O=C1c2ccccc2C(=O)c2c(Cl)cccc21,retro
3665,Consider the target products COCCOc1cccc([N+](=O)[O-])c1. What reactants would be used to synthesize them?,COCCBr.O=[N+]([O-])c1cccc(O)c1,retro
3666,"Based on the listed products (CC(=O)CCn1cnc2c1c(=O)n(CC1CC1)c(=O)n2CC1CCCCC1), predict the reactants involved in their formation.",BrCC1CCCCC1.CC(=O)CCn1cnc2[nH]c(=O)n(CC3CC3)c(=O)c21,retro
3667,"Products: O=C(c1cnc2ccc(Br)cc2c1Nc1cncc(CCN2CCCC2)c1)C1CC1
Reactants:",Nc1cncc(CCN2CCCC2)c1.O=C(c1cnc2ccc(Br)cc2c1Cl)C1CC1,retro
3668,"Given the following products:
COC(=O)CCCCCNC(=O)C=C1c2ccccc2Oc2ccccc21
Predict the reactants required for their synthesis.",COC(=O)CCCCCN.O=C(O)C=C1c2ccccc2Oc2ccccc21,retro
3669,"Using the given reaction specification:
Products: CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(F)(F)F
Identify the reactants.",C#CC(C)(O)C(F)(F)F.NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2,retro
3670,"From the reaction defined by the products C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1, predict the corresponding reactants.",C=CC(=O)O.Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1,retro
3671,"Using the given reaction specification:
Products: COc1ccc([N+](=O)[O-])c(N[C@@H](CSC)C(=O)O)c1
Identify the reactants.",CSC[C@H](Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O.C[O-],retro
3672,"Products: O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
Reactants:",Fc1ccc(CBr)cn1.O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O,retro
3673,"In the retrosynthetic analysis of products Cc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1, what reactants are required?",Cc1ccc(OC2CCNCC2)cc1.O=C1COc2cc(NC(=O)C(=O)O)ccc2N1,retro
3674,"In the retrosynthetic analysis of products CCCc1cccc2c1CCC2=O, what reactants are required?",C=CCc1cccc2c1CCC2=O,retro
3675,"Given the following products:
O=C(Cl)OCc1ccc([N+](=O)[O-])o1
Predict the reactants required for their synthesis.",O=C(Cl)Cl.O=[N+]([O-])c1ccc(CO)o1,retro
3676,Consider the target products CC1CCN(C(=O)Oc2noc3nc(Cl)ccc23)CC1. What reactants would be used to synthesize them?,CC1CCN(C(=O)Cl)CC1.Oc1noc2nc(Cl)ccc12,retro
3677,Consider the target products COc1cc(OC)cc(C(=CC#N)c2cc(OC)ccc2OC)c1. What reactants would be used to synthesize them?,CCOP(=O)(CC#N)OCC.COc1cc(OC)cc(C(=O)c2cc(OC)ccc2OC)c1,retro
3678,"Based on the listed products (CC(=O)N(C)c1c(I)c(N)c(I)c(C(=O)N2CCOCC2)c1I), predict the reactants involved in their formation.",C1COCCN1.CC(=O)N(C)c1c(I)c(N)c(I)c(C(=O)O)c1I,retro
3679,"Products: COC(=O)CCSCCCCCCBr
Reactants:",BrCCCCCCBr.COC(=O)CCS,retro
3680,What reactants would produce the products Cc1ccccc1N1CCNCC1c1cccc(-c2cccc(S(C)(=O)=O)c2)c1 in a chemical reaction?,Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1c1cccc(-c2cccc(S(C)(=O)=O)c2)c1,retro
3681,"In the retrosynthetic analysis of products O=C1CCC(N2Cc3c(OCc4ccc(S(=O)(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)N1, what reactants are required?",COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cccc2C1=O,retro
3682,"Based on the listed products (O=C(NC1CCN(CCc2ccccc2)CC1)c1c[nH]c2ccc(F)cc12), predict the reactants involved in their formation.",BrCCc1ccccc1.O=C(NC1CCNCC1)c1c[nH]c2ccc(F)cc12,retro
3683,"For the chemical transformation leading to products Nc1cnc(-c2ccc(Cl)c(OCc3ccccc3)c2F)cn1, determine the necessary reactants.",Nc1cnc(Br)cn1.OB(O)c1ccc(Cl)c(OCc2ccccc2)c1F,retro
3684,Consider the target products O=c1ccc(-c2cnn(CCO)c2)nn1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1. What reactants would be used to synthesize them?,CC(=O)OCCn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)cn1,retro
3685,"In the chemical transformation where the reactants are H3N.C6H5Br2NS, what compounds are produced?",HBr.C6H7BrN2S,forward_reaction
3686,"Based on the listed reactants (C4H9I.K+.H2O.K+.I-.C16H36N+.C19H19FN2O5.CO3-2.C3H7NO), predict the products of the reaction.",CO3-2.HI.C16H36N+.K+.C3H7NO.C23H27FN2O5.K+.H2O.I-,forward_reaction
3687,"For the reaction starting from reactants HO-.Na+.C6H15N.HCl.C11H13NO2.C15H16F3N3O2.CH2Cl2, determine the resulting products.",HCl.C26H29F3N4O3.CH2Cl2.Na+.O.HO-.C6H15N,forward_reaction
3688,"Based on the listed reactants (C2H6O.H2.C16H15NO.CHCl3.C7H10N2O2S), predict the products of the reaction.",C2H6O.CHCl3.C7H10N2O2S.C16H17N.O,forward_reaction
3689,Consider the chemical reaction involving the reactants C14H27N.C6H8O7.C2H3O2-.C8H8INO.C4H8O2.C2H3O2-.Pd+2.C4H9NO.C19H20FNO2. What products are formed?,C27H27FN2O3.C4H8O2.C6H8O7.HI.C2H3O2-.C14H27N.Pd+2.C2H3O2-.C4H9NO,forward_reaction
3690,What are the expected reaction products from the reactants C4H5NO.C7H7ClN2O.C4H8O?,C11H12ClN3O2.C4H8O,forward_reaction
3691,"For the reaction starting from reactants C2H2BrN.C8H17NO2, determine the resulting products.",C10H18N2O2.HBr,forward_reaction
3692,"For the reaction starting from reactants C12H12ClNO3S2.C8H8F2N-.N, determine the resulting products.",ClN-.C20H20F2N2O3S2,forward_reaction
3693,Determine the products formed when the reactants I-.C2H4O2.H4N+.C11H12F3N3O.H2O2.I undergo reaction.,C2H4O2.H4N+.C11H11F3IN3O.HI-.H2O2,forward_reaction
3694,"For the reaction starting from reactants HCl.C3H6ClNO.C23H18F6N2O3.C4H10O.C5H5N, determine the resulting products.",C26H23F6N3O4.C4H10O.C5H5N.HCl.HCl,forward_reaction
3695,"Based on the listed reactants (C5H10Br2.H-.C3H7NO.C10H9NO2.Na+), predict the products of the reaction.",HBr.H-.C3H7NO.C15H18BrNO2.Na+,forward_reaction
3696,"Using the given reaction specification:
Reactants: C13H23NO3.C7H4ClNO4.C4H8O2.C5H5N
Identify the products.",C5H5N.C20H26N2O7.C4H8O2.HCl,forward_reaction
3697,Determine the products formed when the reactants C17H11ClN2OS.HCl.C4H8O2.C3H4N2O.H-.H2O.Na+.C3H7NO undergo reaction.,H-.C4H8O2.C3H7NO.HCl.C20H14N4O2S.H2O.Na+.HCl,forward_reaction
3698,"Using the given reaction specification:
Reactants: C6H15N.CH2Cl2.C8H12N2O4S.C7H3ClF2O.C4H8O2
Identify the products.",CH2Cl2.C6H15N.HCl.C4H8O2.C15H14F2N2O5S,forward_reaction
3699,Determine the products formed when the reactants H2O.CO3-2.C18H18BrF3N2O4S.C4H9NO.Na+.C13H21N.Na+ undergo reaction.,Na+.C22H26F3N3O5S.Na+.H2O.CO3-2.HBr.C13H21N,forward_reaction
3700,Determine the products formed when the reactants C18H16ClNO2.CO3-2.K+.H2O.C13H18O4.K+.C3H7NO undergo reaction.,K+.H2O.HCl.K+.C3H7NO.CO3-2.C31H33NO6,forward_reaction
3701,"Given the following reactants:
C2H3N.C8H10N4S.C3H2F3NS
Predict the reaction products.",C11H12F3N5S2.C2H3N,forward_reaction
3702,Determine the products formed when the reactants F-.C7H6Cl2.C7H6O3.C2H3N.K+ undergo reaction.,C14H11ClO3.C2H3N.F-.HCl.K+,forward_reaction
3703,"Based on the listed reactants (C4H8O.N2.C6H12), predict the products of the reaction.",C10H20O.N2,forward_reaction
3704,"Based on the listed reactants (C4H8O2.C3H7NO.C10H12O3.C9H11Cl), predict the products of the reaction.",C3H7NO.C4H8O2.HCl.C19H22O3,forward_reaction
3705,What are the expected reaction products from the reactants C13H19NO2.C12H12BrNO2.C10H14BrNO2S?,HBr.C12H12BrNO2.C23H32N2O4S,forward_reaction
3706,"Given the following reactants:
C12H15ClN2.C8H11N
Predict the reaction products.",C20H25N3.HCl,forward_reaction
3707,"Reactants: H2.C4H8O.C2H6O.C15H17N3O2
Products:",C15H19N3O2.C4H8O.C2H6O,forward_reaction
3708,"In the chemical transformation where the reactants are C7H15N3O.C29H30Cl3N3O2, what compounds are produced?",HCl.C36H44Cl2N6O3,forward_reaction
3709,"For the reaction starting from reactants Li+.H2.H-.H-.H-.C4H8O.Al+3.H-.C13H8ClNOS, determine the resulting products.",Li+.O.H-.H-.C4H8O.H-.H-.C13H10ClNS.Al+3,forward_reaction
3710,"From the reaction defined solely by the reactants C4H10N2.C3H7NO.C6H3ClF3N.C6H15N, predict the products.",C6H15N.HCl.C10H12F3N3.C3H7NO,forward_reaction
3711,"Based on the listed reactants (NO3-.K+.C7H5BrO.H2O4S), predict the products of the reaction.",HO-.H2O4S.C7H4BrNO3.K+,forward_reaction
3712,"Reactants: CH4O.Na+.CH5N.CH3BN-.Cl-.H2.CH6N+.C23H30FNO
Products:",BO-.Cl-.Na+.CH5N.CH6N+.C24H35FN2.CH4O,forward_reaction
3713,What are the expected reaction products from the reactants C3H7NO.C12H9NOS.H-.Na+.C3H7Br?,H-.HBr.C15H15NOS.C3H7NO.Na+,forward_reaction
3714,"In the chemical transformation where the reactants are Mg.K+.HO4S-.H2O.CH2Cl2.C8H8O.H.HCl.C4H8O.C7H7Br, what compounds are produced?",Br.Mg.C4H8O.HCl.CH2Cl2.H2O.C15H16O.K+.HO4S-,forward_reaction
3715,What are the expected reaction products from the reactants C8H7N3.C9H9BrO2.K+.C7H8.K+.CO3-2.C4H8O2.Pd+2.C2H3O2-.C44H32P2.C2H3O2-?,C4H8O2.K+.HBr.C2H3O2-.C17H15N3O2.Pd+2.K+.C2H3O2-.C7H8.CO3-2.C44H32P2,forward_reaction
3716,"Using the given reaction specification:
Reactants: Na.H2O.C3H5N3.C11H4Cl7N.C3H7NO
Identify the products.",C3H7NO.Na.HCl.C14H8Cl6N4.H2O,forward_reaction
3717,"Given the following reactants:
CKNO.C2H4O2.C4H8O2.H.H2O.C10H13BrN2O2
Predict the reaction products.",C11H14BrN3O3.C2H4O2.C4H8O2.K.H2O,forward_reaction
3718,What are the expected reaction products from the reactants Na+.H2O.C8H7ClO2.HO-.HCl.C6H11NO2?,C14H17NO4.HCl.HO-.Na+.HCl.H2O,forward_reaction
3719,"Given the following reactants:
C4H8O.CH5N.CH4O.C15H13ClN2O4
Predict the reaction products.",CH4O.C16H18ClN3O4.C4H8O,forward_reaction
3720,"From the reaction defined solely by the reactants HO3P-2.C4H8O.HCl.C6H14N-.C3H7F2O3P.Li+.C15H24O, predict the products.",C4H8O.C6H14N-.HO3P-2.C18H31F2O4P.Li+.HCl,forward_reaction
3721,"In the chemical transformation where the reactants are C4H8O.H2O.C12H12N4O.C8H19N.C6H5ClO2S, what compounds are produced?",H2O.C18H16N4O3S.HCl.C4H8O.C8H19N,forward_reaction
3722,"Given the following reactants:
H2O.C7H6Cl2N2O2.C2H3N.C4H8O2.C9H8FN3.C8H19N
Predict the reaction products.",C4H8O2.C8H19N.C2H3N.HCl.C16H13ClFN5O2.H2O,forward_reaction
3723,"In the chemical transformation where the reactants are C5H9NO.C15H14O3.C4H8O.H-.Na+, what compounds are produced?",Na+.H-.C20H23NO4.C4H8O,forward_reaction
3724,"Reactants: C6H10BO6-.C26H30N6O4.C4H8O.Na+.C9H10O3
Products:",O.C35H40N6O6.C4H8O.Na+.C6H10BO6-,forward_reaction
3725,Consider the chemical reaction involving the reactants C15H7Cl2F2N.C9H16N2.C4H10O.C6H15N.C19H27NO4.CH2Cl2. What products are formed?,C9H16N2.C34H34Cl2F2N2O4.CH2Cl2.C6H15N.C4H10O,forward_reaction
3726,"From the reaction defined solely by the reactants C4H9NO2.C6H6O.C19H21IN4O2.C4H8O2.Cs+.Cs+.CO3-2, predict the products.",CO3-2.C4H9NO2.Cs+.C25H26N4O3.HI.C4H8O2.Cs+,forward_reaction
3727,"For the reaction starting from reactants C15H21ClO2S.C3H7NO.C3H4N2, determine the resulting products.",HCl.C3H7NO.C18H24N2O2S,forward_reaction
3728,"Based on the listed reactants (C18H22N2O4S.C6H15N.C6H10O3.C2H4Cl2.C4H8O2), predict the products of the reaction.",C24H32N2O7S.C4H8O2.C6H15N.C2H4Cl2,forward_reaction
3729,"Given the following reactants:
C12H15ClF2N2.C6H5N3S
Predict the reaction products.",C18H19F2N5S.HCl,forward_reaction
3730,"Using the given reaction specification:
Reactants: K+.Cl-.C4H8O.C21H17NS2.C6H6S.Na+.C4H9O-
Identify the products.",Cl-.C27H23NS3.C4H8O.Na+.K+.C4H9O-,forward_reaction
3731,Determine the products formed when the reactants C2H4O2.Zn.C4H4N2O.C2H6O.C4H9NO2 undergo reaction.,Zn.C2H4O2.C8H13N3O.O2.C2H6O,forward_reaction
3732,"Based on the listed reactants (C13H16NOS+.Cl-.C19H24O4S.C4H8O.C2H6O.C8H11NO3S.C6H15N), predict the products of the reaction.",C4H8O.C27H35NO7S2.C2H6O.Cl-.C6H15N.C13H16NOS+,forward_reaction
3733,"Using the given reaction specification:
Reactants: K+.C4H9NS.K+.C5H9NO.C11H11ClN2O2S.CO3-2.H2O
Identify the products.",K+.K+.HCl.CO3-2.C15H19N3O2S2.C5H9NO.H2O,forward_reaction
3734,"Based on the listed reactants (C32H39FN2O3.H.C3H5ClO2), predict the products of the reaction.",C35H45FN2O4.ClO,forward_reaction
3735,"Using the given reaction specification:
Reactants: C12H15N3.C6H10BO6-.C14H14N2O.CH2Cl2.Na+.C2H4O2
Identify the products.",C6H10BO6-.C26H29N5.O.C2H4O2.CH2Cl2.Na+,forward_reaction
3736,"Given the following reactants:
C4H8O2.H2O.HCl.HO-.C12H14O3.H4B-.Na+.K+
Predict the reaction products.",Na+.H2O.K+.HO-.O.HCl.H4B-.C4H8O2.C12H14O2,forward_reaction
3737,Determine the products formed when the reactants C29H31ClO6.ClO4-.C8H11N.Ag+.C28H32O6 undergo reaction.,C8H11N.Ag+.HCl.C57H62O12.ClO4-,forward_reaction
3738,Consider the chemical reaction involving the reactants Na+.H2O.CHO3-.C4H10O.C8H6ClNO4.C3H9NS.HCl. What products are formed?,HCl.C11H14N2O4S.C4H10O.H2O.Na+.CHO3-.HCl,forward_reaction
3739,"Using the given reaction specification:
Reactants: C10H14O.C10H14O.C6H4FNO2.C6H4ClNO2
Identify the products.",C6H4ClNO2.C10H14O.C16H17NO3.HF,forward_reaction
3740,"For the reaction starting from reactants HCl.C2H5I.C15H17ClN4, determine the resulting products.",HI.C17H21ClN4.HCl,forward_reaction
3741,"Reactants: C4H8O.C2H2Br2O.HCl.C9H11ClN2OS
Products:",C4H8O.HCl.HBr.C11H12BrClN2O2S,forward_reaction
3742,What are the expected reaction products from the reactants C17H20Cl2N2O5.CH2Cl2?,CH2Cl2.C17H18Cl2N2O5.H2,forward_reaction
3743,Consider the chemical reaction involving the reactants CO3-2.Cs+.C16H18FN5OS.C7H4BrN.Cs+. What products are formed?,C23H21FN6OS.HBr.CO3-2.Cs+.Cs+,forward_reaction
3744,"Based on the listed reactants (C14H14ClFN2O2S.H4B-.H2.Na+.C2H6O), predict the products of the reaction.",C2H6O.Na+.H4B-.C14H16ClFN2O2S,forward_reaction
3745,"In the chemical transformation where the reactants are K+.CO3-2.K+.C5H9Br.C3H7NO.H2O.C7H5NO, what compounds are produced?",K+.H2O.CO3-2.HBr.C3H7NO.C12H13NO.K+,forward_reaction
3746,"Using the given reaction specification:
Reactants: C21H20FN5O.HBr.HBr.HBr.C11H8ClNO3S
Identify the products.",HBr.HBr.HBr.HCl.C32H27FN6O4S,forward_reaction
3747,"Based on the listed reactants (NO2-.C2H4Cl2.C13H21N.Na+.C13H20N4O6.C13H18N4O5.HNO3.H), predict the products of the reaction.",C13H20N4O6.C13H19N3O4.C13H21N.C2H4Cl2.HNO3.NO.Na+.NO2-,forward_reaction
3748,What are the expected reaction products from the reactants Br-.C7H6BrF.C11H16N2O.H2O.C4H9Li.Na+.C4H8O?,HBr.Na+.C4H9Li.Br-.C4H8O.H2O.C18H21FN2O,forward_reaction
3749,Determine the products formed when the reactants C3H7NO.C14H15ClN2O.C6H6OS undergo reaction.,C20H20N2O2S.HCl.C3H7NO,forward_reaction
3750,"Using the given reaction specification:
Reactants: C6H6O2S.Na.C7H7BrN2O2S.C2H6OS
Identify the products.",Na.C13H12N2O4S2.C2H6OS.HBr,forward_reaction
3751,"Based on the listed reactants (C2H6OS.C22H18ClF2N3O3S.CH2Cl2.C6H14N2.C7H7NO), predict the products of the reaction.",C7H7NO.CH2Cl2.HF.C28H31ClFN5O3S.C2H6OS,forward_reaction
3752,Determine the products formed when the reactants C4H8O.C8H12O4.C6H15N.C4H4S2.HCl undergo reaction.,C6H15N.C12H16O4S2.HCl.C4H8O,forward_reaction
3753,"Given the following reactants:
H2.C9H9BrO2.K+.H3B.K+.CO3-2.C4H8O.C4H8O
Predict the reaction products.",C4H8O.O.K+.C4H8O.H3B.CO3-2.K+.C9H11BrO,forward_reaction
3754,Determine the products formed when the reactants C4H9Li.C6H14.C4H8O2.H-.Na+.C19H14FNO.C7H8.C8H12O4.C2H4O2.C4H8O undergo reaction.,C7H8.C4H8O2.C6H14.C4H9Li.H-.C4H8O.C27H26FNO5.C2H4O2.Na+,forward_reaction
3755,"In the chemical transformation where the reactants are Cs+.C6H4ClN3.CO3-2.Na+.C3H7NO.C9H9IO2.Cs+.CHO3-, what compounds are produced?",HI.Cs+.Na+.CO3-2.Cs+.C15H12ClN3O2.C3H7NO.CHO3-,forward_reaction
3756,Determine the products formed when the reactants C4H10O.C18H21BrO.C4H9O-.C4H8O.C4H10O.K+.H2O.C5H12O4 undergo reaction.,C4H10O.HBr.C4H10O.C4H8O.H2O.K+.C23H32O5.C4H9O-,forward_reaction
3757,"Using the given reaction specification:
Reactants: C9H19N.C11H12ClNO2
Identify the products.",HCl.C20H30N2O2,forward_reaction
3758,"In the chemical transformation where the reactants are C4H10O.C8H8O3.C6H5ClFN, what compounds are produced?",C4H10O.C14H13ClFNO3,forward_reaction
3759,"Reactants: C10H6ClNO2.C16H25N3
Products:",C26H30N4O2.HCl,forward_reaction
3760,Determine the products formed when the reactants C5H4N2S2.C11H16BrN.HBr undergo reaction.,HBr.HBr.C16H19N3S2,forward_reaction
3761,"Based on the listed reactants (CHCl3.C6H5FN2O2.HO-.H2O.Na+.C2H4O2.Br2), predict the products of the reaction.",HBr.HO-.C6H4BrFN2O2.Na+.CHCl3.H2O.C2H4O2,forward_reaction
3762,"Based on the listed reactants (C11H13IO.Cs+.C19H18FN3O4S.Cs+.CO3-2), predict the products of the reaction.",CO3-2.Cs+.Cs+.C30H30FN3O5S.HI,forward_reaction
3763,Determine the products formed when the reactants C6H15N.C4H8O.C6H5BrFN.C4H9Li.C6H2Cl2FNO2 undergo reaction.,HCl.C12H6BrClF2N2O2.C4H9Li.C6H15N.C4H8O,forward_reaction
3764,"For the reaction starting from reactants CH2Cl2.C6H13N.C11H9ClO2S.C6H15N, determine the resulting products.",C6H15N.CH2Cl2.C17H21NO2S.HCl,forward_reaction
3765,"Reactants: C6H10BO6-.C7H4N2OS.C17H23N3O2.CH4O.C2H4Cl2.Na+
Products:",CH4O.C24H27N5O2S.O.C6H10BO6-.C2H4Cl2.Na+,forward_reaction
3766,"Based on the listed reactants (C3H7NO.C6H6ClN.H-.Na+.C22H19N3O4.H2O), predict the products of the reaction.",HCl.C28H24N4O4.C3H7NO.H-.Na+.H2O,forward_reaction
3767,Consider the chemical reaction involving the reactants C16H19NO4.CO3-2.K+.C11H10ClN.K+.K+.I-. What products are formed?,C27H28N2O4.K+.CO3-2.HCl.I-.K+.K+,forward_reaction
3768,"From the reaction defined solely by the reactants Li+.C12H11NO2.CH3I.C6H18NSi2-.C4H8O, predict the products.",Li+.HI.C13H13NO2.C6H18NSi2-.C4H8O,forward_reaction
3769,Consider the chemical reaction involving the reactants C3H7NO2.CH4O.HCl.C6H15N.C7H6Br2. What products are formed?,C10H12BrNO2.HBr.HCl.CH4O.C6H15N,forward_reaction
3770,"Given the following reactants:
CH2BrF.C16H15N3O3.CO3-2.K+.C4H8O2.H2O.K+
Predict the reaction products.",H2O.HBr.K+.K+.C4H8O2.CO3-2.C17H16FN3O3,forward_reaction
3771,Determine the products formed when the reactants C14H10BrClO.CO3-2.K+.K+.H2O.C8H10N4O2.C3H7NO undergo reaction.,HBr.K+.C22H19ClN4O3.H2O.K+.CO3-2.C3H7NO,forward_reaction
3772,"Based on the listed reactants (C11H10ClNO2.C6H4Cl2.C7H10N2.C10H12O3), predict the products of the reaction.",C7H10N2.HCl.C6H4Cl2.C21H21NO5,forward_reaction
3773,Determine the products formed when the reactants C8H6BrFO2.C7H8.Cu+.Cs+.C7H8.Cs+.CF3O3S-.C6H6O.C4H8O2.CO3-2 undergo reaction.,Cu+.Cs+.CO3-2.C7H8.C14H11FO3.C7H8.CF3O3S-.C4H8O2.Cs+.HBr,forward_reaction
3774,"In the chemical transformation where the reactants are Na+.H2O.Na+.C8H9NO2.CH3ClO2S.CO3-2.HCl, what compounds are produced?",C9H11NO4S.Na+.HCl.HCl.H2O.CO3-2.Na+,forward_reaction
3775,Determine the products formed when the reactants C8H11N.C15H8ClF3N2O2S undergo reaction.,HCl.C23H18F3N3O2S,forward_reaction
3776,"For the reaction starting from reactants C3H7NO.K+.CO3-2.C6H6OS.K+.C14H8F4N2O3.H2O, determine the resulting products.",C3H7NO.H2O.K+.HF.CO3-2.C20H13F3N2O4S.K+,forward_reaction
3777,"Based on the listed reactants (C2H6O.C15H13NO2.C16H19NO2), predict the products of the reaction.",C2H6O.C31H32N2O4,forward_reaction
3778,Consider the chemical reaction involving the reactants C3H7Br.C12H9BrO.K+.CO3-2.K+. What products are formed?,HBr.K+.C15H15BrO.CO3-2.K+,forward_reaction
3779,"Using the given reaction specification:
Reactants: CH4.CH4O.HCl.Pd.C25H32O8
Identify the products.",O.CH4O.HCl.CH4.Pd.C25H32O7,forward_reaction
3780,"Based on the listed reactants (Pd+2.C18H15P.C5H10Si.C18H15P.C7H8.C20H16BrN3O2.C2H3O2-.C2H3O2-), predict the products of the reaction.",C25H25N3O2Si.C2H3O2-.C7H8.Pd+2.C18H15P.HBr.C18H15P.C2H3O2-,forward_reaction
3781,"For the reaction starting from reactants C4H8O.H2O.C3H5NO.C26H25F3N4O3, determine the resulting products.",H2O.C29H30F3N5O4.C4H8O,forward_reaction
3782,"Given the following reactants:
C9H18O3.C2Cl2O2.C2H6OS.C6H15N.CH2Cl2
Predict the reaction products.",C2Cl2O2.C6H15N.C2H6OS.C9H16O3.CH2Cl2.H2,forward_reaction
3783,"Using the given reaction specification:
Reactants: K+.K+.CO3-2.H2O.C4H7Cl.C3H7NO.C13H17NO2
Identify the products.",H2O.C17H23NO2.CO3-2.C3H7NO.K+.K+.HCl,forward_reaction
3784,"From the reaction defined solely by the reactants H2.CH4O.C22H35N5O2Si, predict the products.",C22H37N5O2Si.CH4O,forward_reaction
3785,What reactants would produce the products C21H34N2O4 in a chemical reaction?,C15H21NO3.C6H13NO,retro_reaction
3786,"Given the following products:
HBr.C12H14N2O4.C9H16N2.C7H8
Predict the reactants required for their synthesis.",C12H15BrN2O4.C7H8.C9H16N2,retro_reaction
3787,"Products: H2O.HF.C10H14N2O2.C2H6OS
Reactants:",C2H6OS.C4H11N.H2O.C6H4FNO2,retro_reaction
3788,Consider the target products HCl.HCl.HCl.C16H18N8. What reactants would be used to synthesize them?,C6H11N5.C10H8ClN3.HCl.HCl,retro_reaction
3789,"Based on the listed products (HF.C24H27N3OS2.K+.CO3-2.C3H7NO.K+), predict the reactants involved in their formation.",K+.C3H7NO.C20H19FN2OS2.C4H9N.K+.CO3-2,retro_reaction
3790,"From the reaction defined by the products C31H30O6.C4H9O-.HBr.C3H7NO.K+, predict the corresponding reactants.",C4H9O-.C16H16O4.C15H15BrO2.K+.C3H7NO,retro_reaction
3791,"Using the given reaction specification:
Products: C4H8O.C17H23ClN2O2Si.Mg+.Br-
Identify the reactants.",C16H19ClN2O2Si.C4H8O.Br-.CH3Mg+.H,retro_reaction
3792,"Using the given reaction specification:
Products: C7H8N4.Na+.ClO2-
Identify the reactants.",NO2-.Na+.HCl.C7H7N3,retro_reaction
3793,"For the chemical transformation leading to products HCl.Al+3.C6H5NO2.C9H9NO4.Cl-.Cl-.Cl-, determine the necessary reactants.",C7H7NO3.C6H5NO2.Al+3.Cl-.Cl-.Cl-.C2H3ClO,retro_reaction
3794,"From the reaction defined by the products HCl.CH2Cl2.C6H15N.C20H33NO5S, predict the corresponding reactants.",C6H15N.C19H31NO3.CH3ClO2S.CH2Cl2,retro_reaction
3795,"In the retrosynthetic analysis of products HCl.C29H32FN3O.C4H9NO.Na+.H2O.H-, what reactants are required?",H2O.C7H6ClF.C22H27N3O.C4H9NO.H-.Na+,retro_reaction
3796,"In the retrosynthetic analysis of products C27H23N5O2.C3H7NO.HCl.H-.Na+, what reactants are required?",C3H7NO.H-.Na+.C20H16ClN5O.C7H8O,retro_reaction
3797,"In the retrosynthetic analysis of products CO3-2.K+.C32H44O8.C3H7NO.HBr.K+.C3H6O, what reactants are required?",C3H7NO.C3H6O.C21H31BrO5.K+.CO3-2.K+.C11H14O3,retro_reaction
3798,"From the reaction defined by the products HCl.C4H8O2.C6H15N.C12H16F3O6PS, predict the corresponding reactants.",C5H13O4P.C7H4ClF3O2S.C6H15N.C4H8O2,retro_reaction
3799,"From the reaction defined by the products H4N+.C2H4O2.C6H9N3O2.C3H7NO.C2H3O2-.O, predict the corresponding reactants.",C2H4O.C2H3O2-.C3H7NO.C4H5N3O2.C2H4O2.H4N+,retro_reaction
3800,"Given the following products:
C10H11FO3.C4H8O2.H2.CH4O
Predict the reactants required for their synthesis.",CH4O.H2.C4H8O2.C10H9FO3.H2,retro_reaction
3801,"Based on the listed products (HBr.C8H12N2O), predict the reactants involved in their formation.",C5H9BrO.C3H4N2,retro_reaction
3802,"Based on the listed products (Na+.H-.C5H9NO.C12H13ClFNO.HBr), predict the reactants involved in their formation.",Na+.C5H9NO.C7H5BrClF.H-.C5H9NO,retro_reaction
3803,"Given the following products:
C4H10O.HCl.C6H15N.C12H20ClNO6S
Predict the reactants required for their synthesis.",C4H10O.C11H18ClNO4.CH3ClO2S.C6H15N,retro_reaction
3804,"Products: C6H15N.CH2Cl2.HCl.C11H21NO5S
Reactants:",C10H19NO3.C6H15N.CH2Cl2.CH3ClO2S,retro_reaction
3805,Determine the reactants that could give rise to the products C16H15Cl2NO2.HI.,C14H11Cl2NO2.C2H5I,retro_reaction
3806,What reactants would produce the products C4H8O.C4H9O-.K+.HCl.C19H20N2O2 in a chemical reaction?,C19H21ClN2O2.C4H8O.K+.C4H9O-,retro_reaction
3807,Determine the reactants that could give rise to the products C20H28FN3O3.HBr.,C16H22FN3O3.C4H7Br,retro_reaction
3808,"Using the given reaction specification:
Products: C14H20N2O4.HBr.C28H32N2O4
Identify the reactants.",C15H22N2O4.C13H11Br.C14H20N2O4,retro_reaction
3809,"In the retrosynthetic analysis of products C4H8O2.C10H16N4O.C4H8O2, what reactants are required?",C8H13N3.C4H8O2.C2H3NO.C4H8O2,retro_reaction
3810,"Using the given reaction specification:
Products: C2H4O2.O.C6H10BO6-.Na+.C55H87N5O14Si2.C4H8O
Identify the reactants.",Na+.C20H28N2O6.C6H10BO6-.C2H4O2.C4H8O.C35H59N3O9Si2,retro_reaction
3811,What reactants would produce the products Na+.C2H4O2.HCl.CH4O.C14H20ClNO.HO-.O.HCl.CH3BN-.Na+ in a chemical reaction?,C12H13ClO2.CH4O.HCl.HO-.C2H7N.Na+.C2H4O2.CH3BN-.HCl.Na+,retro_reaction
3812,"From the reaction defined by the products CO3-2.Cs+.HBr.C18H12ClN3O4S.C3H7NO.Cs+, predict the corresponding reactants.",CO3-2.C8H5BrClNOS.Cs+.C3H7NO.C10H8N2O3.Cs+,retro_reaction
3813,"From the reaction defined by the products C9H9Cl2N3OS, predict the corresponding reactants.",C7H3Cl2NS.C2H6N2O,retro_reaction
3814,"For the chemical transformation leading to products HCl.C5H5N.C20H21ClN4O3S, determine the necessary reactants.",C6H4Cl2O2S.C5H5N.C14H18N4O,retro_reaction
3815,"Products: C13H18BrN5O.H4N+.HO-.CH4O.CH2Cl2.HCl
Reactants:",CH4O.C6H3BrClN3.H4N+.CH2Cl2.C7H16N2O.HO-,retro_reaction
3816,"Given the following products:
HCl.C5H9NO.C4H10O.C4H8O2.C3H8O.CHCl3.C22H17F2N7S
Predict the reactants required for their synthesis.",C18H10ClF2N3S.C4H8N4.C3H8O.C4H8O2.CHCl3.C4H10O.C5H9NO,retro_reaction
3817,What reactants would produce the products Na+.C23H20Cl2FN5O3.CH2Cl2.O.CHO3- in a chemical reaction?,C19H11Cl2FN4O3.C4H9NO.CH2Cl2.Na+.CHO3-,retro_reaction
3818,What reactants would produce the products C4H8O.C3H7NO.HBr.Na+.C22H20ClN3O3.H- in a chemical reaction?,C3H7NO.C12H14N2O3.H-.C4H8O.Na+.C10H7BrClN,retro_reaction
3819,"Based on the listed products (C12H22F6O7S2Si.C7H8), predict the reactants involved in their formation.",C6H6F6O4S2.C6H16O3Si.C7H8,retro_reaction
3820,"Given the following products:
HF.C24H21FN4O4.C2H4O2.C2H6OS.H2O
Predict the reactants required for their synthesis.",C10H14N2.C14H8F2N2O4.C2H6OS.H2O.C2H4O2,retro_reaction
3821,"Based on the listed products (K+.C18H20N2O3S.CO3-2.K+.C4H8O2.C3H7NO.HBr), predict the reactants involved in their formation.",C3H7NO.C4H2BrNO2S.CO3-2.K+.K+.C14H19NO.C4H8O2,retro_reaction
3822,Consider the target products CH2Cl2.C6H15N.HCl.C6H8O7.C11H16BrNO3S. What reactants would be used to synthesize them?,C7H6BrClO3S.C4H11N.C6H15N.C6H8O7.CH2Cl2,retro_reaction
3823,"In the retrosynthetic analysis of products C4H8O2.HI.Cs+.C17H14O.Cs+.C17H14O.Pd.C12H18N2O2.CO3-2.Pd.C17H14O.C4H8O2, what reactants are required?",C8H7IO2.Pd.C17H14O.C4H8O2.Cs+.C17H14O.Pd.C4H8O2.CO3-2.Cs+.C17H14O.C4H12N2,retro_reaction
3824,"Using the given reaction specification:
Products: C4H8O.C13H12ClFN2O3.K+.K+.HCl.CO3-2
Identify the reactants.",K+.C6H9FN2O.CO3-2.C7H4Cl2O2.C4H8O.K+,retro_reaction
3825,"Given the following products:
HCl.Na+.C4H8O2.C3H7NO.H-.C21H25N5
Predict the reactants required for their synthesis.",H-.C3H7NO.C4H8O2.C19H23ClN2.Na+.C2H3N3,retro_reaction
3826,What reactants would produce the products C28H33F3N4O6.HF.C2H6OS in a chemical reaction?,C16H13F3N2O4.C12H21FN2O2.C2H6OS,retro_reaction
3827,"For the chemical transformation leading to products HCl.C12H14ClFN2O, determine the necessary reactants.",C10H13FN2.C2H2Cl2O,retro_reaction
3828,Determine the reactants that could give rise to the products C15H25NO2.C7H12O.H2.,C15H27NO2.C7H12O,retro_reaction
3829,"Products: C2H3N.C23H27N3O4.Na+.H-
Reactants:",C4H4O3.C19H23N3O.C2H3N.H-.Na+,retro_reaction
3830,Consider the target products HCl.Ca+2.HO-.HO-.H2O.HCl.C4H8O2.C13H14N2O2. What reactants would be used to synthesize them?,H2O.HCl.HO-.Ca+2.C4H8O2.C7H5ClO.HO-.C6H10N2O,retro_reaction
3831,"Products: Na+.CO3-2.HCl.C3H7NO.C18H22ClN3O3.Na+
Reactants:",C13H11Cl2NO3.CO3-2.C3H7NO.C5H12N2.Na+.Na+,retro_reaction
3832,"Based on the listed products (C23H17N7O2S2.K+.CO3-2.HBr.C3H7NO.K+), predict the reactants involved in their formation.",CO3-2.K+.C2H2BrN.C21H16N6O2S2.C3H7NO.K+,retro_reaction
3833,"In the retrosynthetic analysis of products HBr.C23H23ClN2O2S, what reactants are required?",C21H17BrClNO2S.C2H7N,retro_reaction
3834,"Based on the listed products (HCl.C24H27F3IN3O5S.C6H15N.CHCl3), predict the reactants involved in their formation.",C7H3ClF3IO3S.C6H15N.C17H25N3O2.CHCl3,retro_reaction
3835,Consider the target products CH4O.C9H10N3O+.IN.I-. What reactants would be used to synthesize them?,CH4O.IN.CH3I.C8H7N3O,retro_reaction
3836,"Products: C16H14O4.CH2Cl2
Reactants:",CH2Cl2.C15H10O3.CH4O,retro_reaction
3837,"Using the given reaction specification:
Products: HCl.C22H19N5O3.CH4O.CO3-2.C4H8O.Na+.C4H9NO.Na+.Na+.CHO3-
Identify the reactants.",Na+.CO3-2.CH4O.C4H9NO.C2H3ClO.C20H17N5O2.C4H8O.Na+.Na+.CHO3-,retro_reaction
3838,"From the reaction defined by the products HCl.C5H6N2O4S2.C4H8O, predict the corresponding reactants.",C4H8O.C5H4ClNO4S2.H3N,retro_reaction
3839,Consider the target products C21H22N2O4S2.HCl. What reactants would be used to synthesize them?,C14H18N2O3S2.C7H5ClO,retro_reaction
3840,"Using the given reaction specification:
Products: HCl.C6H15N.C14H21NO4S.CH2Cl2
Identify the reactants.",CH2Cl2.C5H11NO.C6H15N.C9H11ClO3S,retro_reaction
3841,"For the chemical transformation leading to products C7H8.C26H20F3N7O, determine the necessary reactants.",C8H4F3NO.C7H8.C18H16N6,retro_reaction
3842,Consider the target products C17H14O.C17H14O.C17H14O.C4H8O2.C12H17ClN4O.CO3-2.Cs+.Cs+.HBr.Pd.Pd. What reactants would be used to synthesize them?,CO3-2.Cs+.Pd.C12H18BrClN4O.C17H14O.C17H14O.C17H14O.C4H8O2.Pd.Cs+,retro_reaction
3843,Consider the target products C16H16O4.C15H14O3. What reactants would be used to synthesize them?,C15H14O3.C16H14O4.H2,retro_reaction
3844,"Given the following products:
C17H15NO2S.HCl.C7H8
Predict the reactants required for their synthesis.",C13H11NOS.C4H5ClO.C7H8,retro_reaction
3845,"Products: Cl-.Cs+.Pd.Cs+.C33H49P.CO3-2.C20H25F2N5O5S2.Pd.C17H14O.HCl.C17H14O.C17H14O.H4N+.C4H8O2
Reactants:",C8H17N3O4S.Pd.CO3-2.C12H9ClF2N2OS.C4H8O2.H4N+.Pd.C17H14O.C33H49P.C17H14O.Cs+.Cs+.C17H14O.Cl-,retro_reaction
3846,Determine the reactants that could give rise to the products HCl.C22H23N3O4.,C6H13NO.C16H11ClN2O3,retro_reaction
3847,Determine the reactants that could give rise to the products K+.HCl.C23H28F3NO3.H2O.CO3-2.HBr.C3H7NO.K+.,C15H23NO3.HCl.C3H7NO.K+.CO3-2.K+.H2O.C8H6BrF3,retro_reaction
3848,Determine the reactants that could give rise to the products C3H7NO.HCl.CO3-2.C25H30N2O3S.K+.K+.HCl.,C19H19NO3S.HCl.K+.K+.C3H7NO.CO3-2.C6H12ClN,retro_reaction
3849,"For the chemical transformation leading to products C22H15F4N5O2, determine the necessary reactants.",C14H12N4O.C8H3F4NO,retro_reaction
3850,"Based on the listed products (C10H12ClN3O2S2.HCl.C2H6O.C6H15N.HF), predict the reactants involved in their formation.",HCl.C5H2ClFN2O2S2.C2H6O.C5H11N.C6H15N,retro_reaction
3851,Consider the target products HCl.C23H19F2NO3.C8H19N. What reactants would be used to synthesize them?,C8H19N.C15H13F2NO.C8H7ClO2,retro_reaction
3852,"From the reaction defined by the products HCl.C13H14N2O2S, predict the corresponding reactants.",C6H6ClNO2S.C7H9N,retro_reaction
3853,"Using the given reaction specification:
Products: CO3-2.C5H9NO2.K+.H2O.CuI.C14H15N3O4.K+.C2H6OS.HBr.C4H8O2
Identify the reactants.",C5H9NO2.CO3-2.C2H6OS.C3H4N2.H2O.CuI.K+.K+.C11H12BrNO4.C4H8O2,retro_reaction
3854,"For the chemical transformation leading to products Br-.C22H25F3N2O5.K+.HCl, determine the necessary reactants.",C8H18N2O2.C14H8ClF3O3.Br-.K+,retro_reaction
3855,"Given the following products:
C3H7NO.C20H22N6O2.HCl
Predict the reactants required for their synthesis.",C3H7NO.C17H14ClN5O2.C3H9N,retro_reaction
3856,"Based on the listed products (K+.CH2Cl2.H2O.C16H36N+.HCl.HO-.HO4S-.C14H9ClN2O3S), predict the reactants involved in their formation.",CH2Cl2.K+.HO-.H2O.C16H36N+.C6H5ClO2S.C8H5ClN2O.HO4S-,retro_reaction
3857,"From the reaction defined by the products HCl.C8H19N.C15H15N3O4.C2H3N, predict the corresponding reactants.",C4H5ClO.C2H3N.C11H11N3O3.C8H19N,retro_reaction
3858,Determine the reactants that could give rise to the products C2H3O2-.HCl.CBO-.CH4O.Na+.H4N+.C10H15NO.,C2H3O2-.Na+.C10H12O2.H4N+.CH4O.CH3BN-.HCl,retro_reaction
3859,"Using the given reaction specification:
Products: K+.C6H14O4.O.C13H13NO.H4N2.HO-
Identify the reactants.",C13H11NO2.C6H14O4.H2.H4N2.K+.HO-,retro_reaction
3860,Determine the reactants that could give rise to the products C11H19NO6.,C10H16O4.CH3NO2,retro_reaction
3861,Consider the target products C2H3O2-.Na+.C8H16BrN.HBr.Na+.H2O.Na+.CO3-2. What reactants would be used to synthesize them?,Na+.CO3-2.C3H6Br2.C2H3O2-.Na+.C5H11N.H2O.Na+,retro_reaction
3862,What reactants would produce the products HCl.C8H19N.C3H7NO.C13H13ClN4.H2O.C7H8 in a chemical reaction?,H2O.C7H8.C8H19N.C4H3Cl2N3.C3H7NO.C9H11N,retro_reaction
3863,"From the reaction defined by the products CH4O.C28H28FN3O6S2, predict the corresponding reactants.",C28H26FN3O6S2.H2.CH4O,retro_reaction
3864,Determine the reactants that could give rise to the products HCl.C34H37Cl2N5O4.HCl.,C24H19Cl3N2O2.C10H19N3O2.HCl,retro_reaction
3865,Consider the target products K+.HI.C3H7NO.CO3-2.K+.C18H20N4O2. What reactants would be used to synthesize them?,CO3-2.K+.K+.C3H7NO.C16H16N4O2.C2H5I,retro_reaction
3866,"Given the following products:
C17H13N3S.HCl.H2O.HO-.Na+.HCl
Predict the reactants required for their synthesis.",HO-.C11H8N2S.C6H6ClN.Na+.H2O.HCl,retro_reaction
3867,"Products: HCl.C6H15N.C7H11ClN4
Reactants:",C6H15N.C3H9N.C4H3Cl2N3,retro_reaction
3868,"In the retrosynthetic analysis of products Na+.H4O4P2.HO-.NO2-.Na+.H2O.C9H7NO2S.HN, what reactants are required?",NO2-.H2O.H4O4P2.Na+.HO-.C9H8N2O2S.Na+,retro_reaction
3869,What reactants would produce the products C4H8O.O.Na+.C6H6BrNO.Cl2OS.H4N+.H4B-.Cl- in a chemical reaction?,Cl2OS.C4H8O.Na+.H2.Cl-.C6H4BrNO2.H4N+.H4B-,retro_reaction
3870,"Products: CO3-2.C6H12O6.C5H9BrO3.C6H12O2.Na+.Na+.O4P-3
Reactants:",C5H7BrO3.O4P-3.Na+.H2.CO3-2.Na+.C6H12O6.C6H12O2,retro_reaction
3871,"For the chemical transformation leading to products C17H23N3O.HCl.HCl, determine the necessary reactants.",C7H14ClN.C10H10N2O.HCl,retro_reaction
3872,"Products: Cl2OS.C7H6N2O4.HCl.C23H22F3N5O3.HCl.C10H5ClF3N
Reactants:",C17H9ClF3N3O3.C7H6N2O4.Cl2OS.C6H14N2.HCl.C10H5ClF3N,retro_reaction
3873,"For the chemical transformation leading to products C22H28N+.IN.CH4O.I-, determine the necessary reactants.",C21H25N.IN.CH3I.CH4O,retro_reaction
3874,"In the retrosynthetic analysis of products Li+.C13H6F3IN2O4.C6H18NSi2-.HF.C4H8O, what reactants are required?",C7H2F3NO4.C6H5FIN.C6H18NSi2-.C4H8O.Li+,retro_reaction
3875,"Given the following products:
C4H8O.C26H23Cl2N3O
Predict the reactants required for their synthesis.",C26H21Cl2N3O.C4H8O.H2,retro_reaction
3876,"Based on the listed products (Br-.C24H29NO6.K+.CH4O), predict the reactants involved in their formation.",C20H18O6.C4H11N.CH4O.K+.Br-,retro_reaction
3877,"Products: HCl.C11H23NO3S.CH2Cl2
Reactants:",CH2Cl2.CH3ClO2S.C10H21NO,retro_reaction
3878,"In the retrosynthetic analysis of products CuI.C3H8O.C2H6O2.C15H20ClNO2S.CO3-2.Cs+.HI.Cs+, what reactants are required?",C13H15ClINO2.C3H8O.Cs+.C2H6O2.Cs+.CuI.C2H6S.CO3-2,retro_reaction
3879,"In the retrosynthetic analysis of products HCl.C14H6Cl2F3IN4, what reactants are required?",C11H4Cl3F3N2.C3H3IN2,retro_reaction
3880,Consider the target products C17H22F2N2O3S.C3H7NO.HBr.H2O.C4H8O2.Na+.H-. What reactants would be used to synthesize them?,H-.C4H8O2.C7H5BrF2.Na+.C3H7NO.H2O.C10H18N2O3S,retro_reaction
3881,"From the reaction defined by the products C2H3O2-.C4H8O2.H2O.Pd+2.C17H17ClN2O2.C2H3O2-.Cs+.C44H32P2.Cs+.HCl.CO3-2, predict the corresponding reactants.",Pd+2.C2H3O2-.C9H11N.H2O.C4H8O2.CO3-2.Cs+.Cs+.C44H32P2.C8H7Cl2NO2.C2H3O2-,retro_reaction
3882,"Given the following products:
C2H6O.C11H16O2.HO-.HBr.Na+.H2O
Predict the reactants required for their synthesis.",C4H9Br.C7H8O2.H2O.C2H6O.Na+.HO-,retro_reaction
3883,Determine the reactants that could give rise to the products C2H6O.C21H26O4.,C21H24O4.H2.C2H6O,retro_reaction
3884,Consider the target products H4B-.Na+.C2H6O.C9H12O2.HCl. What reactants would be used to synthesize them?,Na+.C2H6O.H2.H4B-.HCl.C9H10O2,retro_reaction
3885,"Determine whether 2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid and OC(CSc1nnc(Cc2ccccc2)[nH]1)=O refer to the same chemical compound.",1,name_equivalence
3886,"Are methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate and c1(occc1)-c1nnc(SCC(=O)Nc2cccc(C(OC)=O)c2)o1 equivalent representations of the same molecule?",1,name_equivalence
3887,"Determine whether 2-amino-3-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-1-pyrrolidin-1-ylbutan-1-one and CCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1ccco1)N(CC)CC refer to the same chemical compound.",0,name_equivalence
3888,"Do these two representations, 6-[(3-chlorophenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one and S(c1nc(=O)c2c([nH]1)n[nH]c2)Cc1cc(ccc1)Cl, describe the same molecule?",1,name_equivalence
3889,Do the two chemical representations 3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid and O=C(Cc1ccc(Cl)cc1)NC(CC(O)=O)C(C)C describe the same molecule?,1,name_equivalence
3890,"Do these two representations, 3-hydroxy-N-(2-methylphenyl)-4-[(3-methyl-2-pyridinyl)methylamino]pyrrolidine-1-carboxamide and c1c(NC(=O)N2CC(NCc3c(C)cccn3)C(O)C2)c(ccc1)C, describe the same molecule?",1,name_equivalence
3891,"Do these two representations, 1-tricyclo[4.1.0.02,4]heptanylmethanol and c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-n7nc8ccccc8n7)cc6)cc5)cc4)cc3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-n7nc8ccccc8n7)cc6)cc5)cc4)cc3)cc2)c2ccc(-c3ccc(-n4nc5ccccc5n4)cc3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-n5nc6ccccc6n5)cc4)cc3)cc2)c2ccc(-n3nc4ccccc4n3)cc2)cc1, describe the same molecule?",0,name_equivalence
3892,Verify whether 6-bromo-2-imino-N-[(4-methylphenyl)methyl]chromene-3-carboxamide and NCC(C(=O)Cc1c(F)ccc(Br)c1F)c1ccccc1 correspond to an identical molecule.,0,name_equivalence
3893,"Do these two representations, 6-methylpyrazin-2-amine and n1c(N)cncc1C, describe the same molecule?",1,name_equivalence
3894,"Determine whether 2,4-dimethyl-3-(6-morpholin-4-ylhexoxy)-2H-thiophen-5-one and C1N(CCCCCCOC2=C(C)C(SC2C)=O)CCOC1 refer to the same chemical compound.",1,name_equivalence
3895,"Are the chemical entities represented by N-[2-[[5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-ethylamino]ethyl]-5-methylsulfonyl-2-propan-2-yloxybenzamide and CS(=O)(=O)c1cc(C(NCCN(CC)c2ncc(s2)C(=O)C(C)(C)C)=O)c(cc1)OC(C)C the same?",1,name_equivalence
3896,Is the molecule described by 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-3-[2-(morpholin-4-ylmethyl)phenyl]-1-propan-2-ylurea identical to the one described by Brc1ncccc1Cn1ccnc1?,0,name_equivalence
3897,Determine whether 2-methyl-6-[4-(2-methylbutyl)cyclohexyl]naphthalene and CC(C)COc1ccc(NC(=O)Cc2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 refer to the same chemical compound.,0,name_equivalence
3898,"Do COc1ccc(OC)c(CNc2nc3c(C)cccc3cc2-c2noc(C)n2)c1 and N-[(2,5-dimethoxyphenyl)methyl]-8-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine correspond to the same molecular structure?",1,name_equivalence
3899,Assess whether (2S)-2-(2-chloro-5-methylphenoxy)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide and O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 denote the same chemical substance.,0,name_equivalence
3900,"Verify whether N-[[5-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine and C(NCC)c1c(C2CC2)n(nc1)C1(C)CS(=O)(=O)CC1 correspond to an identical molecule.",1,name_equivalence
3901,"Are the chemical entities represented by Cc1nc(-c2ccc(OCC(C)C)c(F)c2)[se]c1C(=O)O and 2-[3-fluoro-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid the same?",1,name_equivalence
3902,"Do these two representations, SC(S)(CC1CS1)SC(CC(SC(S)(S)CC1CS1)SC(S)(S)CC1CS1)SC(S)(S)CC1CS1 and 2-(thiiran-2-yl)-1-[1,3,3-tris[[1,1-bis(sulfanyl)-2-(thiiran-2-yl)ethyl]sulfanyl]propylsulfanyl]ethane-1,1-dithiol, describe the same molecule?",1,name_equivalence
3903,Are the chemical entities represented by OCc1cc(F)ncc1-c1ccccc1F and [2-fluoro-5-(2-fluorophenyl)-4-pyridinyl]methanol the same?,0,name_equivalence
3904,"Determine whether methyl (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanoate and C(OC)(=O)[C@@H](SC1=NCCS1)C refer to the same chemical compound.",1,name_equivalence
3905,"Do N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide and n1c(cc(C(=O)NC[C@H]2COc3ccccc3O2)c2c1onc2C)-c1ccc(cc1)C correspond to the same molecular structure?",1,name_equivalence
3906,"Verify whether N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide and COc1cccc(NC(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1 correspond to an identical molecule.",0,name_equivalence
3907,"Do these two representations, 3-[4-[6-fluoro-9-(4-fluorophenyl)-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]butyl]imidazolidine-2,4-dione and CCC12COC(=N)N1C2, describe the same molecule?",0,name_equivalence
3908,"Do these two representations, CCN(C(=O)c1ccc(CNc2nc(Nc3ccccc3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1 and 4-[[[4-anilino-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide, describe the same molecule?",0,name_equivalence
3909,"Are (2-oxo-1-phenyl-3-prop-2-enyl-1,8-naphthyridin-4-yl) acetate and COc1cccc(OCc2ccc(C(=O)NCCCc3nnc4ccccn34)o2)c1 equivalent representations of the same molecule?",0,name_equivalence
3910,"Do the two chemical representations (1R,6R,7S)-7-ethenyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane and O=CC1C(CO)N1C=O describe the same molecule?",0,name_equivalence
3911,"Given 5-(3-fluorophenyl)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid and c12n(CC3C(CO)C(C(=O)O)C1N3S(=O)(=O)c1cc(C)ccc1)c(=O)c(-c1cccc(c1)F)cc2, determine if they describe the same molecular structure.",1,name_equivalence
3912,"Is the molecule described by 3-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-1-(2-methoxyphenyl)pyrrolidin-2-one identical to the one described by Nc1ncnc2ncn(C3CC(O)C(O)C(CO)O3)c12?",0,name_equivalence
3913,Verify whether COc1ccccc1O and 2-methoxyphenol correspond to an identical molecule.,0,name_equivalence
3914,Are the chemical entities represented by 1-(2H-triazol-4-yl)cyclopropan-1-ol and Cc1cscc1C(=O)NC[C@@H](O)C(C)C the same?,0,name_equivalence
3915,"Are the chemical entities represented by CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1ccc(Cl)cc12 and ethyl (1R,9S,13S)-4-chloro-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate the same?",1,name_equivalence
3916,"Is the molecule described by COc1ccccc1N1CCN(C(=O)CC(O)c2cc(OC)c(OC)c(OC)c2)CC1 identical to the one described by 3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?",0,name_equivalence
3917,"Is the molecule described by 3-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide identical to the one described by CC(C)(C)C(=O)Nc1ccc(C(=O)NC[C@H]2CCCOC2)cn1?",0,name_equivalence
3918,"Determine whether N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]benzamide and N(c1sc(C)c(c1CN1CCN(CC1)c1ccccn1)C)C(c1ccccc1)=O refer to the same chemical compound.",1,name_equivalence
3919,"Are the chemical entities represented by Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2ccccc2)cc1C and N-(4-bromophenyl)-1-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide the same?",0,name_equivalence
3920,"Do these two representations, 3-(4-benzylpiperazin-1-yl)-N'-[2-(3,4-dichlorophenyl)acetyl]propanehydrazide and C(N1CCN(Cc2ccccc2)CC1)CC(=O)NNC(=O)Cc1cc(c(cc1)Cl)Cl, describe the same molecule?",1,name_equivalence
3921,"Verify whether 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-chlorophenyl)acetamide and n12c(c(nnc2sc(n1)SCC(=O)Nc1ccc(Cl)cc1)C(C)(C)C)=O correspond to an identical molecule.",1,name_equivalence
3922,"Given O=C(Cn1ccc2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1 and 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]isoquinolin-1-one, determine if they describe the same molecular structure.",1,name_equivalence
3923,"Are 2-[benzyl-(3,4-dichlorophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide and c1cc(cc(c1)C)NC(CN(S(c1ccc(Cl)c(Cl)c1)(=O)=O)Cc1ccccc1)=O equivalent representations of the same molecule?",1,name_equivalence
3924,"Is the molecule described by O=C([C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCCS1(=O)=O identical to the one described by [(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-(1,1-dioxo-1,2-thiazolidin-2-yl)methanone?",0,name_equivalence
3925,"Are Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(CCCO)c2n1 and 2-amino-6-(2,6-dichlorophenyl)-8-(3-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one equivalent representations of the same molecule?",0,name_equivalence
3926,Assess whether COc1ccc(C(=O)NCC(=O)OCc2ccc(F)cc2)cc1 and (4-fluorophenyl)methyl 2-[(4-methoxybenzoyl)amino]acetate denote the same chemical substance.,1,name_equivalence
3927,"Are N-benzyl-3-[2-(dimethylamino)ethyl]-5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide and c1(ccccc1)C1(c2ccccc2)NC(=O)N(C1=O)CCc1cc2c([nH]c(c2CCN(C)C)C(NCc2ccccc2)=O)cc1 equivalent representations of the same molecule?",1,name_equivalence
3928,"Are the chemical entities represented by CC(C)=CC1C(C(=O)OCCOc2cc3c(cc2Cl)OCO3)C1(C)C and 2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate the same?",0,name_equivalence
3929,Determine whether CCC1(c2cc(-c3cccc(OC)c3)cs2)CC(=O)N(C)C(N)=N1 and 2-amino-6-ethyl-6-[4-(3-methoxyphenyl)thiophen-2-yl]-3-methyl-5H-pyrimidin-4-one refer to the same chemical compound.,0,name_equivalence
3930,"Are Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O and 2,4-dibromo-6-(3,5-dibromo-2-hydroxyphenyl)phenol equivalent representations of the same molecule?",0,name_equivalence
3931,"Do 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(6-methyl-3-pyridinyl)oxy]ethanone and C1[C@@H](C)C[C@@H](C)CN1C(COc1ccc(nc1)C)=O correspond to the same molecular structure?",1,name_equivalence
3932,"Do 2-[(3-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one and CNc1coc(N)c1 correspond to the same molecular structure?",0,name_equivalence
3933,"Do the two chemical representations (5-propyl-1H-pyrazol-3-yl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone and Cc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 describe the same molecule?",0,name_equivalence
3934,Do c1ccc(OCCCCN2CCN(c3ccccc3)CC2)cc1 and 1-(4-phenoxybutyl)-4-phenylpiperazine correspond to the same molecular structure?,1,name_equivalence
3935,Verify whether CC1(O)C=CC2NC21 and CC1(O)C2C(C=C1)N2 correspond to an identical molecule.,1,name_equivalence
3936,Do the two chemical representations CC12OC=NC1C2CO and CC1C(O)C(C)C1(C)C describe the same molecule?,0,name_equivalence
3937,Do the two chemical representations NCC1CCCCCC1Oc1ccc(Cl)c2cccnc12 and CCCCCOc1ncccc1C(O)CCCCCCC(=O)OC describe the same molecule?,0,name_equivalence
3938,Do CCOC(=O)C1C(C(=O)OCC)C12C(=O)Nc1ccc(F)cc12 and c1nc2c(o1)COCC2 correspond to the same molecular structure?,0,name_equivalence
3939,"Given C#CCC(=O)C1CO1 and Cc1ccccc1C(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C1CC1, determine if they describe the same molecular structure.",0,name_equivalence
3940,"Do these two representations, N=C1CC(O)CC(=O)O1 and Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccncc1, describe the same molecule?",0,name_equivalence
3941,Do the two chemical representations C/C(=N\O)c1cc(Cl)c2cccc3c2c1CC3 and O=C(NCC1CCCN(c2nccs2)C1)C1CC1 describe the same molecule?,0,name_equivalence
3942,"Given NC(=O)c1ccc2nc(C(=O)O)cc(O)c2c1 and Oc1c2c(ccc(C(N)=O)c2)nc(C(O)=O)c1, determine if they describe the same molecular structure.",1,name_equivalence
3943,Do C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN2CCCCC2)CCCO4)c1 and CCC(c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O correspond to the same molecular structure?,0,name_equivalence
3944,"Given CC12CCC1(C#N)N2 and C(C12C(CC2)(N1)C)#N, determine if they describe the same molecular structure.",1,name_equivalence
3945,Is the molecule described by CC1(C=O)COC2CC21 identical to the one described by CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1?,0,name_equivalence
3946,Determine whether COC[C@@]1(C(=O)O)CCN(C(=O)c2ccc(Oc3ccccc3)o2)C1 and C(OC)[C@@]1(C(=O)O)CCN(C(=O)c2oc(cc2)Oc2ccccc2)C1 refer to the same chemical compound.,1,name_equivalence
3947,Verify whether CCC1C2COC1(C)C2 and Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)N=C(N)N)cc5)cccc34)cc2)n1 correspond to an identical molecule.,0,name_equivalence
3948,Determine whether COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 and O=C(CCC1CCCC1)c1ccc(OC(F)(F)F)cc1 refer to the same chemical compound.,0,name_equivalence
3949,Is the molecule described by [NH3+]Cc1[nH]ncc1[O-] identical to the one described by Cc1cc(CN2CCN(CCS(C)(=O)=O)CC2)no1?,0,name_equivalence
3950,Determine whether CC(NC(=O)c1cncs1)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 and CC(=O)N1CCCc2ccc(S(=O)(=O)Nc3cc(-c4nc[nH]n4)ccc3F)cc21 refer to the same chemical compound.,0,name_equivalence
3951,Are the chemical entities represented by Cc1ccc(C(=O)Oc2ccc(Cl)c(Cl)c2)cc1S(C)(=O)=O and CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2C)cn1 the same?,0,name_equivalence
3952,"Given N#CC12CC1CC1NC12 and O=C(CC1CCC(NC(=O)C2CCOCC2)C(CO)O1)NCC1CC1, determine if they describe the same molecular structure.",0,name_equivalence
3953,"Given OCC12CC3OC(C1)C32 and C12OC3CC(C2)(C31)CO, determine if they describe the same molecular structure.",1,name_equivalence
3954,"Given CC1C2CC3OCC3C12 and C12COC1CC1C(C12)C, determine if they describe the same molecular structure.",1,name_equivalence
3955,Verify whether CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl and ClC(C(Cl)C(Cl)C(C(C)Cl)Cl)CC(Cl)CC correspond to an identical molecule.,1,name_equivalence
3956,Is the molecule described by CCC12C(C)C1C1CN12 identical to the one described by CCCCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)CC1?,0,name_equivalence
3957,"Do these two representations, CCCCCCCCCCCC1c2cc3c4c(Br)c2OCOc2c1cc1c(c2Br)OCOc2c(cc5c(c2Br)O[P+]([O-])(c2ccccc2)Oc2c(cc(c(c2Br)OCO4)[C@H]3CCCCCCCCCCC)C5CCCCCCCCCCC)[C@H]1CCCCCCCCCCC and C(CC[C@@H]1c2c3OCOc4c1cc1c(OCOc5c(Br)c6c(cc5C1CCCCCCCCCCC)[C@@H](c1c(OCO6)c(c5c(C(c(c(O[P+](O5)(c5ccccc5)[O-])c3Br)c2)CCCCCCCCCCC)c1)Br)CCCCCCCCCCC)c4Br)CCCCCCCC, describe the same molecule?",1,name_equivalence
3958,Are OC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@H]1CCNC1 and CCC1(C)NC(C(C)C)N(CC2CCCO2)C1=O equivalent representations of the same molecule?,0,name_equivalence
3959,"Given CC1OC(=O)NC1C=O and O=CC12CC(O)CC1N2, determine if they describe the same molecular structure.",0,name_equivalence
3960,Are the chemical entities represented by O=C(/C=C/c1cnc[nH]1)N1CC[C@H](Cc2ccccc2)[C@@H](O)C1 and [C@@H]1(Cc2ccccc2)[C@H](CN(C(=O)/C=C/c2[nH]cnc2)CC1)O the same?,1,name_equivalence
3961,Is the molecule described by Cc1sc2ncn(CC(=O)NC[C@H]3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCCCC1 identical to the one described by O=C(NC[C@@H]1Oc2ccccc2OC1)Cn1cnc2c(c(S(=O)(=O)N3CCCCC3)c(s2)C)c1=O?,1,name_equivalence
3962,Do O=C(Oc1ccc(OCC2CO2)cc1)c1ccccc1 and O=C(c1ccccc1)Oc1ccc(cc1)OCC1OC1 correspond to the same molecular structure?,1,name_equivalence
3963,Assess whether CC[C@H](Cn1cncn1)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1 and CC(=O)C(CO)C1CO1 denote the same chemical substance.,0,name_equivalence
3964,Do CC12NC3(C#N)CC1C32 and CC12C3CC(N1)(C32)C#N correspond to the same molecular structure?,1,name_equivalence
3965,"Do these two representations, OCC1=CCCC2NC12 and CCC(O)C#CC=O, describe the same molecule?",0,name_equivalence
3966,Is the molecule described by CCCOC(=O)CN1C(=O)/C(=C2/C(=O)Nc3c(C)cccc32)SC1=S identical to the one described by COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1OC)S(C)(=O)=O?,0,name_equivalence
3967,Are Cc1ccc(C(=O)O)c(NC(C)c2ccccc2)n1 and Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 equivalent representations of the same molecule?,0,name_equivalence
3968,"Do these two representations, CC12OC(=N)C1C2C=O and O=c1[nH]cn[nH]1, describe the same molecule?",0,name_equivalence
3969,Assess whether O=C(O)C1CCC(NCCCN2CCN(c3ccccc3Cl)CC2)CC1 and c1cccc(Cl)c1N1CCN(CC1)CCCNC1CCC(C(O)=O)CC1 denote the same chemical substance.,1,name_equivalence
3970,Are CC1CN1CC1(C)CN1 and C1C(N1CC1(NC1)C)C equivalent representations of the same molecule?,1,name_equivalence
3971,Determine whether Cc1nn(-c2ccc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nn2)c(C)c1C and c1(C(N2CCN(CC2)c2nnc(-n3nc(c(c3C)C)C)cc2)=O)c(oc2c(c1)cccc2)=O refer to the same chemical compound.,1,name_equivalence
3972,Are CNc1ccc(Cl)cc1-c1nc(-c2c(C)ncc3c2CCNC3)no1 and c1(cc(-c2nc(no2)-c2c3c(CNCC3)cnc2C)c(cc1)NC)Cl equivalent representations of the same molecule?,1,name_equivalence
3973,"Do these two representations, CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC and P(OC[C@H](OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(=O)OC[C@H](N)C(=O)O, describe the same molecule?",1,name_equivalence
3974,"Given CC12CCC13CC2CO3 and Cc1cc(O)cc2c1C=C(c1ccc(O)cc1)CO2.Cc1cccc(C2=Cc3c(O)cc(O)cc3OC2)c1, determine if they describe the same molecular structure.",0,name_equivalence
3975,Determine whether NC1CCCC1C(=O)Nc1cc(F)cc([N+](=O)[O-])c1 and c1(cc(cc(c1)[N+](=O)[O-])F)NC(C1CCCC1N)=O refer to the same chemical compound.,1,name_equivalence
3976,"Given COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)/C=C/c3ccc(OC)cc3)c3cc(C)ccc32)S1 and C(=O)(C1=C(C(OC)=O)SC(=C2C(=S)C(N(C(=O)/C=C/c3ccc(cc3)OC)c3c2ccc(C)c3)(C)C)S1)OC, determine if they describe the same molecular structure.",1,name_equivalence
3977,Is the molecule described by CCNc1ccnc(C2(c3ccccc3)CC2)n1 identical to the one described by n1c(nc(cc1)NCC)C1(c2ccccc2)CC1?,1,name_equivalence
3978,Are the chemical entities represented by CCC1OC1COC=O and O1C(C1COC=O)CC the same?,1,name_equivalence
3979,"Do these two representations, CCC1NC1C1CN1 and O=C(Nc1cc(-c2cccnc2)[nH]n1)C1Cc2ccccc2C1, describe the same molecule?",0,name_equivalence
3980,Verify whether O=CC1=NC2CC(C2)O1 and N1C2CC(OC=1C=O)C2 correspond to an identical molecule.,1,name_equivalence
3981,Is the molecule described by C#CC12CC3C(=O)N1C32 identical to the one described by C#CC12CC3C(N2C31)=O?,1,name_equivalence
3982,"Do these two representations, O=CC12OC=NC1C2O and C1(O)C2N=COC12C=O, describe the same molecule?",1,name_equivalence
3983,Are CCCOC1(C)CC1C and O(CCC)C1(C(C)C1)C equivalent representations of the same molecule?,1,name_equivalence
3984,Do N=C(OC=O)C(N)=O and NC(=O)C(=N)OC=O correspond to the same molecular structure?,1,name_equivalence
3985,Which compound more closely resembles CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H]2O[C@H]12: C#CC1C2C3C(=O)N1C32 or N=c1cnc(N)c(O)o1?,A,chemical_similarity
3986,Which compound more closely resembles COC1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)NCc3ccccc3)CS(=O)(=O)C12: COc1ccc(Nc2nc(Nc3ccc(C)cc3C)c3cnn(C)c3n2)cc1 or CCC(CCN)CCC(=O)NCCc1ccsc1?,B,chemical_similarity
3987,Assess the chemical similarity of c1nc2n(n1)C1CC1O2 and Cc1ccc2c(N)c(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)sc2n1 to C[C@@H](CO)N=c1[nH]c(-c2ccccc2)cc(=Nc2cc(Cl)ccc2F)[nH]1. Which is more similar?,B,chemical_similarity
3988,Which compound more closely resembles Oc1ccccc1C1=Nc2ncnn2C(c2ccc(F)cc2)C1: CCn1cnc2c(Sc3nnnn3C)ncnc21 or COc1cc(CC2COC(=O)C2Cc2ccc3c(c2)OCO3)ccc1O?,B,chemical_similarity
3989,Assess the chemical similarity of C[C@@H](OC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H]1CCCc2ccccc21 and C#CCCC#CC=O to Cc1cn(C2OC(CO)C(CF)C2O)c(=O)[nH]c1=O. Which is more similar?,A,chemical_similarity
3990,Assess the chemical similarity of CC(C)n1nccc1-c1csc(S(=O)(=O)NCc2ccccc2)c1 and O=C([C@H]1CC1(F)F)N1CCOC2(CCCCC2)C1 to COc1ccc2[nH]cc([C@@H](O)CN3CCN(C4CCCCC4)CC3)c2c1. Which is more similar?,B,chemical_similarity
3991,Determine whether CCOC(=O)C1CC12CCC1(CCNCC1)CC2.Cl or CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OCc4ccccc4Cl)c3)c2=O)=N1 is more chemically similar to Nc1cocc1N.,B,chemical_similarity
3992,Assess the chemical similarity of CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O and CCO[C@H]1CCOC2(CCN(C(=O)CCc3ccccc3)CC2)C1 to CCN(c1ccccc1)[C@H]1COC2(CCN(C(=O)c3cnc(C)cn3)CC2)C1. Which is more similar?,B,chemical_similarity
3993,"Which molecule shares greater structural similarity with Fc1ccc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1, O=S(=O)(OCCOS(=O)(=O)c1ccccc1)c1ccccc1 or Cc1c(Br)c(C(F)F)nn1CC(=O)N[C@@H](C)C(C)(C)C?",B,chemical_similarity
3994,"Between CN1/C(=C(\O)c2ccc3ccccc3c2)C(=O)c2ccc(N3CCCC3)cc2S1(=O)=O and CC(C(=O)N(C)Cc1ccccc1)n1sc2ccccc2c1=O, which is more similar in structure to O=c1c2ccc(F)cc2nc(C=Cc2cccnc2)n1Cc1ccccc1?",B,chemical_similarity
3995,"Given CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4cc5ccccc5o4)C3)cc12, select the molecule that is more chemically similar: C#CC(C)n1cnnc1 or CC12CN1C(=N)C1OC12.",B,chemical_similarity
3996,Compare CCCCCNC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCC(=O)O and C#CC1(C=O)CC(=O)N1 to O=C1c2cc(Cl)ccc2CN1CCCCBr. Which is more chemically similar?,A,chemical_similarity
3997,Determine whether O=C1c2ccccc2C2(c3cccc4c3C=CC4)SCCCN12 or COc1cc(C=C(C#N)C(=O)c2cn(C)c3ccccc23)cc(OC)c1OC is more chemically similar to COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3ccc4c(c3)OCO4)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1.,B,chemical_similarity
3998,Compare C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 and CNCC1CCCc2sc(-c3ccccn3)nc21 to Cn1nc2c(c1C(=O)N1C3CCC1CC(O)(c1ccc4c(c1)OCO4)C3)CCCC2. Which is more chemically similar?,B,chemical_similarity
3999,Assess the chemical similarity of COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)c1 and CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)CC(C)C)cnc1N1CCNCC1 to Cc1ccc[n+]([O-])c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1. Which is more similar?,A,chemical_similarity
4000,Assess the chemical similarity of O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O.Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 and N#CC1CN=COCO1 to CNc1ccc(-c2cc(=O)c3cc(OCCOCCOCCF)ccc3o2)cc1. Which is more similar?,A,chemical_similarity
4001,"Which molecule shares greater structural similarity with C[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1ccc2ccccc2c1, C[C@H](CO)N=c1[nH]c(-c2ccncc2)cc(=Nc2ccc(F)cc2F)[nH]1 or CC1SCC(c2noc(CON)n2)SC1C?",A,chemical_similarity
4002,"Between the two options, CCOCc1nc2c(c(NC(CC)c3ccnn3C)n1)CCNCC2 and O=C(NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1)OCCCCl, which better matches CC[C@H](C)CN1C(=O)[C@H]2N(C(=O)[C@@H](O)C(Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C21C chemically?",B,chemical_similarity
4003,Which molecule is more chemically similar to Cc1ccc(C)c(-c2cc3c4nn(CC(=O)Nc5ccc(C)c(Cl)c5)c(=O)n4ccn3n2)c1: O=C(CN1CCCCC1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 or Nc1ccc(O)o1?,A,chemical_similarity
4004,Which compound more closely resembles CCc1csc(C2CCCN(C(=O)COc3cc(C)on3)C2)n1: N#CC(C=O)COC=O or CC1=CC(C)CNC1=O?,B,chemical_similarity
4005,Determine whether c1coc([C@H](CNc2ncnc3sccc23)N2CCCCC2)c1 or Nc1nc(Cc2cccc(C(F)(F)F)c2)nc2cn(-c3ccccc3)nc12 is more chemically similar to O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2.,B,chemical_similarity
4006,Which molecule is more chemically similar to CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3Cc3cccc(OCCOC)c3)cc2n1: Cc1ccc(Cl)cc1-n1c([O-])c(/C=N/CCC[NH+]2CCOCC2)c(=O)[nH]c1=O or O=C1CC(N2CCCCC2)C(=O)N1CCc1ccccc1?,B,chemical_similarity
4007,"Which molecule shares greater structural similarity with O=C1CCCN1c1cc(S(=O)(=O)n2nnc3ccccc32)ccc1[N+](=O)[O-], COc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1Cl or O=C(C1CC1)N1CCC2(CC1)N(CC1CC1)C(=O)C[S@@]2=O?",A,chemical_similarity
4008,"Between the two options, Cc1cc(C(C)(C)C)ccc1OCCn1cnc2ccccc2c1=O and CCNc1nc(N)nc(Oc2ccc(OCC(=O)OC)nn2)n1, which better matches Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCSc5ccccc54)s3)CC2)c1 chemically?",A,chemical_similarity
4009,"Which molecule shares greater structural similarity with Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)cc12, CC=CCC(NC(=O)OC(C)(C)C)C(=O)O or O=C1NCCCC1Nc1nc2ccc([N+](=O)[O-])cc2[nH]1?",B,chemical_similarity
4010,"Given O=c1[nH]c(N2CCOCC2)nc2c1CCC21CCN(c2cnccn2)CC1, select the molecule that is more chemically similar: NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCOC1 or O=C(CSc1nnc(-c2ccc[nH]2)o1)N1CCc2sccc2[C@@H]1c1cccs1.",A,chemical_similarity
4011,Identify which molecule is more similar to O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(I)cc1: CCOCCCN(C(=O)C1CC1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C or CN1CCCC1C1CNC(=O)O1.,A,chemical_similarity
4012,Which compound more closely resembles O=C(CCCCNc1ccccc1)Nc1ccc(Cl)cc1: CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)n[nH]1 or Cc1nn(C)c(C(=O)NNC(=S)NCC(C)C)c1Cl?,B,chemical_similarity
4013,Compare CC(C)(CC(=O)O)NC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 and C=CCN1CC2(CCC1=O)CCN(C(=O)c1ncoc1C)CC2 to NCCNCC(=O)Nc1cccc(Br)c1. Which is more chemically similar?,A,chemical_similarity
4014,Which molecule is more chemically similar to CC(=O)c1ccc(NC(=O)CCN2CCN(c3ccc(Br)cn3)CC2)cc1: C#CCC(C)(C)C=O or COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)c1?,B,chemical_similarity
4015,Determine whether OCC1C2C=CCOC21 or CCOc1cc(C(=O)NC(=S)Nc2ccc(Nc3ccc(OC)cc3)cc2)cc(OCC)c1OCC is more chemically similar to Cc1ccccc1-c1c(O)c(C)nn(CCc2ccccc2)c1=O.,B,chemical_similarity
4016,"Between the two options, CCOC(=O)CNC(=O)NC1C2OC(c3ccccc32)C1O and C#CC1(C)C=CC(=O)O1, which better matches O=C(O)c1cc(F)cc(C(=O)C=Cc2cc(Cl)ccc2Cl)c1O chemically?",A,chemical_similarity
4017,"Given CS(=O)c1ccc(NC2CCN(COC(C)(C)C)CC2)c(N)c1, select the molecule that is more chemically similar: N#Cc1cc(NS(=O)(=O)c2cccs2)ncc1Br or CN(Cc1cccc(N)c1)C(=O)c1ccc(Cl)cc1F.",B,chemical_similarity
4018,Which molecule is more chemically similar to COc1ccccc1N1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1: N=Cc1cc(N2CCOCC2)nc2ccc(-c3ccc(N4CCOCC4)cc3)cc12 or O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1cccc2ncccc12?,B,chemical_similarity
4019,Assess the chemical similarity of COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1 and C[C@H](c1nc2c(s1)CCCC2)n1cc(-c2ccc(CO)o2)nn1 to O=C(Nc1ccccc1)c1cc2n(n1)CCN(C(=O)CCn1cnnn1)C2. Which is more similar?,A,chemical_similarity
4020,"Between the two options, C=CCOC(C)(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](O)[C@H](C)CC=CC)C(=O)N[C@@H](CC)C(=O)N(C)C(CC(C(=O)OC)C(=O)OC)C(=O)N1C and COc1ccccc1O[C@@H](C)C(=O)N[C@H](C)c1ccccc1, which better matches O=C(c1noc2c1CCCCC2)N1CCOCC1 chemically?",B,chemical_similarity
4021,"Given Cc1cccc(Cl)c1NC(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1, select the molecule that is more chemically similar: O=C(c1ccc(Cl)c(F)c1)c1c[nH]c2ccccc12 or CCCCN(C(=O)C(C)C)c1nc(C)c(C)o1.",A,chemical_similarity
4022,Compare Cc1nc([C@@H](C)N[C@H](c2cccc(C(F)(F)F)c2)C2CC2)no1 and COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O to O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1. Which is more chemically similar?,A,chemical_similarity
4023,Compare CCCCCCC[C@H]1SC(=NN=Cc2ccco2)NC1=O and [NH2+]=C1CC(CC(=O)[O-])N1 to O=C(NNC(=O)c1cccc(Cl)c1)NNC(=O)c1cccc(Cl)c1. Which is more chemically similar?,A,chemical_similarity
4024,"Which molecule shares greater structural similarity with O=C1CSC(=S)N1Cc1nnc(-c2ccccc2F)o1, O=C(O)c1ccccc1NC1=CCCCC1 or Cc1ccc(OS(=O)(=O)c2cc(C)ccc2C)c([N+](=O)[O-])c1?",A,chemical_similarity
4025,"Between N#Cc1ccc(-c2cc(F)ccc2CC2=Nc3c(cnn3C3CCC(F)(F)CC3)C(=O)C2)cn1 and CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C, which is more similar in structure to CCOc1ccc(NC(=O)CSc2c([O-])on[n+]2C)cc1?",B,chemical_similarity
4026,"Which molecule shares greater structural similarity with C1CC1c1nn[nH]n1, Cc1nc(CC(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)cs1 or OC12CC3CC(C1)C3C2?",B,chemical_similarity
4027,Which molecule is more chemically similar to Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C: Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5[nH]4)n3)[nH]c2c1 or O=C(COCc1ccc2ccccc2c1)Nc1cccc([N+](=O)[O-])c1?,B,chemical_similarity
4028,"Between the two options, CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1 and O=C(c1ccco1)N1CCN(C(c2ccccc2Cl)c2nnnn2Cc2cccs2)CC1, which better matches COCCOCCCOCc1c(N)cccc1Br chemically?",A,chemical_similarity
4029,Identify which molecule is more similar to CCOc1ccc(S(=O)(=O)NCc2cccnc2)cc1: Cc1cc(C)c(C)c(OCCCNC(=O)N2CC[C@@H](C(N)=O)C2)c1 or Nn1c(Cc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O.,B,chemical_similarity
4030,Identify which molecule is more similar to CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1: C1=CC2N3C1C3C21CO1 or CC(C)CC(NCC1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O.,B,chemical_similarity
4031,Determine whether CCCOc1ccc(-c2ncsc2C)cc1 or CCc1ccccc1-n1c(C)cc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)c1C is more chemically similar to CCN(Cc1nccn1C)Cc1c(C(=O)N2CCOCC2)nc2ccccn12.,B,chemical_similarity
4032,"Between the two options, OC1CC(C=CF)OC1O and CC(C)(C)c1cc(C(=O)N2CCC(n3nnc(C(=O)O)c3C(F)F)CC2)[nH]n1, which better matches C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(N)=O chemically?",B,chemical_similarity
4033,Determine whether CN1CCN(C(=O)C(=O)Nc2ccccc2CN(C)C(=O)OC(C)(C)C)CC1 or CCOc1c(C#N)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 is more chemically similar to Cn1c(=O)c(-c2ccccc2)nc2ccccc21.,B,chemical_similarity
4034,Compare CN1C2C3C2C(C)(C)C31 and CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O to CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O. Which is more chemically similar?,B,chemical_similarity
4035,Identify which molecule is more similar to N#CC#CCNC=O: c1ccc(N(c2ccccc2)c2cc(Oc3cccc(-n4c5ccccc5c5ccccc54)c3)cc3ccccc23)cc1 or FC1(F)C2c3ccccc3C(Br)c3ccccc3C21.,A,chemical_similarity
4036,"Between Nc1nc(O)c(O)[nH]1 and O=C(O)c1cc(C=Cc2ccc(Br)cc2)nc2ccc(Br)cc12, which is more similar in structure to CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1?",B,chemical_similarity
4037,"Given CNC(=O)CCCC#N, select the molecule that is more chemically similar: CNCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)c1 or CC1CC(C(C)O)C1.",A,chemical_similarity
4038,Which compound more closely resembles CNC(=O)C(O)C(C)C: CC1(C)OC1(C#N)C=O or CCc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1?,B,chemical_similarity
4039,"Between CCC(C=O)(CO)OC and CC(C)[C@@H](N)C(=O)OC(C)C(C)(C)C, which is more similar in structure to N#CC1C2NCC12C=O?",A,chemical_similarity
4040,"Between CN(C)c1ncc2c(n1)[C@]1(CCCN(Cc3nc4ccccc4n3C)C1)CC2 and COC(=O)c1ncn2c1C(=O)N(Cc1ccccc1F)[C@@](C)(C(=O)NCc1ccccc1OC)C2, which is more similar in structure to Cc1cc(=O)c(C2CNCCN2)c[nH]1?",B,chemical_similarity
4041,"Which molecule shares greater structural similarity with CC(=O)CCC(=O)OCCCCCCOP(=O)(OCCC#N)OCC(C)(CO)CO, CC12C=CC(C)(C1)C2=O or Cc1n[nH]c(C)c1CN1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21?",A,chemical_similarity
4042,"Which molecule shares greater structural similarity with C1=C\Cc2ccc3c(c2N(c2cccc(-c4ccccc4)n2)C\C=C/1)c1ccccc1n3-c1cccc(-c2ccccc2)n1, COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)(C)C)c(Cl)c2)cc1 or COC(=O)C1CC(OC(=O)CN(C)C)C(=O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C?",B,chemical_similarity
4043,Compare Cc1cc(CN(C)C(=O)c2cc(Cl)sc2Cl)no1 and COC1CC(O)C2NC12 to CCN/C(=N\CCCOC1CCCCC1)NC1CC2CCC1O2. Which is more chemically similar?,B,chemical_similarity
4044,"Which molecule shares greater structural similarity with COc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C#N)cc1, COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(C)cc1 or CN1CCCC(Cn2ccccc2=O)C1?",A,chemical_similarity
4045,Which compound more closely resembles C#CC1OC1C(=O)CO: CC1COc2ncoc21 or N#Cc1ccc(-c2scc3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1?,B,chemical_similarity
4046,Identify which molecule is more similar to OC1CC=CCC2NC12: COc1cc(/C=C\C(=O)OCC(=O)Nc2cc(Cl)ccc2C)ccc1OC(F)F or CCOc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC.,A,chemical_similarity
4047,"Given OC12C3CC(C31)C21CN1, select the molecule that is more chemically similar: COCCC(=O)N[C@@H](C)C=Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1 or CCOC(=O)C1=C(c2ccc(S(=O)(=O)[O-])c(N)c2)NC(=S)NC1C.",B,chemical_similarity
4048,Identify which molecule is more similar to CCCCNc1ncc2c(-c3ccc(CN4CCN(CCCOCCCc5ccccc5Oc5cccc6c5C(=O)NC(=O)C6=O)CC4)cc3)c[nH]c2n1: CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 or Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3.,A,chemical_similarity
4049,Which compound more closely resembles O=S(=O)(NCCCCN1CCC2CCCCC2C1)c1cnc2ccccc2c1: CC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1 or O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F?,A,chemical_similarity
4050,Determine whether CCCCCCCCCCCCCCCCN(CCNC(C)=O)CC(=O)OCCC or CC12CCC1(C#N)C2 is more chemically similar to CC1C(=NO)CC2CC21.,B,chemical_similarity
4051,Assess the chemical similarity of CCCCC(N)C#N and Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C(=O)NCc1ccc(F)cc1 to ON=C1CC2(CN2)C1. Which is more similar?,B,chemical_similarity
4052,"Between CC1=CC2(C)CC1CO2 and CCOC(=O)N1CCN([C@@H](c2ccccc2F)c2sc3nc(CC)nn3c2O)CC1, which is more similar in structure to CCCCc1ccc(NC=NO)cc1?",B,chemical_similarity
4053,Identify which molecule is more similar to COc1occc1-c1nccn1N: O=CNC12CCC1OC2 or CC(C)C(=O)Nc1ncc(S(=O)(=O)Cc2ncc(C(C)(C)C)o2)s1.,B,chemical_similarity
4054,Identify which molecule is more similar to CCC(CC)CC1CC1: CC1C=CC2CC2CO1 or COc1cc(OC)cc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccc(Cl)cc2Cl)Cc2ccco2)c1.,A,chemical_similarity
4055,Which compound more closely resembles O=CN1C2CC1C2: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2c(C(=O)O)cc(-c3ccncc3)cc21.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCc2c(C(N)=O)cc(-c3ccncc3)cc21 or c1c[nH]c(C2CCN(CCOc3ccc(Oc4nc5ccccc5s4)cc3)CC2)c1?,B,chemical_similarity
4056,Which compound more closely resembles N#Cc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1: CCC(N/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)c1ccc2c(c1)CCCC2 or Cc1cnc(CNc2ccc(N)c3nonc23)s1?,A,chemical_similarity
4057,Identify which molecule is more similar to O=C(c1ccncc1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1: CC[C@H]1CN(C(=O)CNC)CCC(=O)N1Cc1ccccc1 or C[C@H](NC(=O)[C@@H](C)Sc1nc2ccccc2[nH]1)[C@H]1C[C@@H]2CC[C@@H]1C2.,A,chemical_similarity
4058,"Which molecule shares greater structural similarity with COc1ccccc1Oc1ncc(-c2cccc(Cl)c2)cc1C#N, Nc1n[nH]cc1C=O or NCCOCCOc1cc(N)nc2ccccc12?",B,chemical_similarity
4059,"Between NC(=O)C1CCN(C(=O)Cn2ccc3cc(Cl)ccc32)CC1 and CN(CO)c1nc(N(C)CO)nc(N(C)CO)n1, which is more similar in structure to Cc1cc2c(o1)CCO2?",A,chemical_similarity
4060,Determine whether Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2 or CC(C)(C)[C@@H](NC(=O)Cn1nnc(COc2ccccc2)n1)c1cccs1 is more chemically similar to O=C(OCc1nc2cc(C(F)(F)F)ccc2o1)c1cccnc1.,B,chemical_similarity
4061,Which compound more closely resembles Nc1cc(O)coc1=O: CN1C(=O)CC[C@H](C(=O)NCc2cccs2)[C@H]1c1cccs1 or CC(NC1CC(O)C1(C)C)c1ccc(O)cc1F?,B,chemical_similarity
4062,Determine whether Cc1nc2c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3cccs3)c2s1 or CCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n[nH]c1=O is more chemically similar to C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(Cl)cc1.,B,chemical_similarity
4063,Determine whether O=C1NCCC2CC2O1 or Cc1cccc(C(C)C)c1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1 is more chemically similar to CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)NCCOC)c3)ccc21.,B,chemical_similarity
4064,"Which molecule shares greater structural similarity with CC1(C)CC(=O)C=C1N, Cn1c(N2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O or O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CN2CCN(c3ncccn3)CC2)[C@@H](O)C1?",A,chemical_similarity
4065,Compare O=C(O)CCn1c(-c2nc3ccccc3s2)csc1=O and COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)C1CCNC1 to O=c1c2sccc2n(CCOc2ccccc2)c(=O)n1CCc1ccccc1. Which is more chemically similar?,A,chemical_similarity
4066,Determine whether CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1C or O=C1C=CC2CC(=O)N12 is more chemically similar to CC12C3C4CN3C1(C)C42.,B,chemical_similarity
4067,"Between COc1cc(NC(=O)CCC2CCCN(C(=O)c3ncc[nH]3)C2)cc(OC)c1 and CCCc1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1, which is more similar in structure to CCN/C(=N\CC(C)c1ccsc1)NCCCCC(=O)OC.I?",B,chemical_similarity
4068,Identify which molecule is more similar to c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c(-c4ccccc4)c(-c4ccccc4)n5-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1: CCn1nc(C)c(Br)c1CN1CCC(N(C)C)C1 or CC(C#N)NC1COC1.,A,chemical_similarity
4069,"Given CCC1COC(C)(C)C1, select the molecule that is more chemically similar: Cc1c/c(=N\NC(=O)c2ccncc2)n2nc(N)sc2n1 or O=C(C1CC1)N1CCc2sc(S(=O)(=O)NCc3cccc(F)c3)cc2C1.",B,chemical_similarity
4070,"Between the two options, Cn1nccc1C(=O)N[C@@H]1CC[C@H](O)[C@@H](N2CCc3ccccc3C2)[C@@H]1O and CCN(C[C@H](O)c1cccc(O)c1)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1, which better matches CC(C)C(O)(C#N)C=O chemically?",B,chemical_similarity
4071,Assess the chemical similarity of CCCC(C)NC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br and CN(c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1)c1c2ccccc2cc2ccccc12.CN(c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1)c1ccc2cc3ccccc3cc2c1.CN(c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1)c1cccc(-c2ccccc2)c1 to COc1cc(-c2nc3cnccn3c2Nc2ccccc2)ccc1O. Which is more similar?,B,chemical_similarity
4072,Which compound more closely resembles C1CC2C3C4CC3(C1)C24: CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)c(OC)c3)ccc21 or CC(=O)N1CCN(c2nc3ccccc3[nH]2)CC1?,A,chemical_similarity
4073,Which molecule is more chemically similar to C#CC12COC1CC2C: CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1nccs1)CC2 or CC(C)Oc1ccc(C(F)(F)F)c2cc(C(=O)N(C)C(=N)N)[nH]c12.CS(=O)(=O)O?,A,chemical_similarity
4074,Assess the chemical similarity of CC1=CC(=O)C(=NO)C1 and COC(C=O)C(N)=O to CC1(O)C2OCC21CO. Which is more similar?,A,chemical_similarity
4075,"Between the two options, CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1Cl and CCN1CC(O)C1C#N, which better matches C#CCNC(C#C)C=O chemically?",B,chemical_similarity
4076,"Given Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)C2=O)cc1, select the molecule that is more chemically similar: CC(C)n1ncoc1=N or CC(C)N1C(=O)C[C@@H](NC(=O)c2cc3cccc(F)c3o2)C1=O.",B,chemical_similarity
4077,Compare COC(=O)COc1ccccc1CN1CCC[C@H]1c1ccc(C(N)=O)s1 and CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccccc1 to c1c[nH]c(C2CN2)n1. Which is more chemically similar?,A,chemical_similarity
4078,Compare O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2cc(CO)ccc2c1 and COc1cc(C(=O)O)cc(I)c1OCc1ccccc1Cl to CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O. Which is more chemically similar?,B,chemical_similarity
4079,Which molecule is more chemically similar to N#CC1NCC=C1CO: CCO[Si](CCC/N=C(\N)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC or NC(=O)c1cccc(OC2CC3CCC(C2)N3Cc2ccccc2)c1?,B,chemical_similarity
4080,Determine whether O=C1CC23CC4C2CC143 or Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl is more chemically similar to C#Cc1ccon1.,B,chemical_similarity
4081,"Which molecule shares greater structural similarity with CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CC(=O)N(c2ccc(CC)cc2)C1, Cc1noc(-c2nnn(-c3ccc(C)c(F)c3)c2C)n1 or Cc1cccc(C)c1NC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1?",B,chemical_similarity
4082,Compare C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCc2ccccc2C1 and COc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC(=O)N4)n2Cc2ccco2)c1 to COCC1OCC2NC21. Which is more chemically similar?,B,chemical_similarity
4083,Which molecule is more chemically similar to O=C1CNc2ccccc2N1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1: CC(=O)Nc1cccc(CN2CCN(CCCc3nc(-c4cccs4)no3)CC2)c1 or N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1Cc1ccccc1?,A,chemical_similarity
4084,Assess the chemical similarity of CCc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4cccs4)CC3)c(=S)[nH]2)cc1 and COCCOCC(=O)N1CCOC(CBr)C1 to CC(O)C12CC1CC2C. Which is more similar?,B,chemical_similarity
4085,Assess the molecular weight of O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)CC1=Cc1ccc(F)cc1 and Cc1nn(C)c2nc(NC3CCCN(C(=O)c4ccccc4)C3)sc12. Which one is lower?,B,property_comparison
4086,Which compound shows a lower molecular weight: CC1CCCC(NCc2ccc(C(C)C(=O)O)cc2)C1 or CC(C)N(COC(F)F)C(C)C?,B,property_comparison
4087,"Given CC(C)(C)n1cnc(C(=O)Nc2ccc(F)c(S(N)(=O)=O)c2)n1 and O=C(COC(=O)C1C2CC3CC(C2)CC1C3)NC(=O)c1ccccc1, determine which has the lower molecular weight.",A,property_comparison
4088,Which compound shows a higher molecular weight: COC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1 or Cc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@H](O)c3c(C)[nH]c4ccccc34)CC1)O2?,B,property_comparison
4089,Determine whether C#CC1C2OC(=O)C12N or CC(=O)N1CCCc2ccc(NC(=O)C(=O)NCCCO)cc21 has the lower value of molecular weight.,A,property_comparison
4090,"Which molecule has a higher molecular weight, O=C1NC2CC(C2)O1 or CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccccc1OC)S2?",B,property_comparison
4091,Assess the molecular weight of CCc1ccc([C@H](C)NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 and CC1(O)CCC(C#N)C1. Which one is higher?,A,property_comparison
4092,"Which molecule demonstrates a higher value for molecular weight, CC(=O)Nc1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1 or O=C(O)CC(Oc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O)c1ccccc1?",B,property_comparison
4093,Assess the molecular weight of Cc1cc(O)ccc1Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O and O=CN1C=NCCN=C1. Which one is higher?,A,property_comparison
4094,"For the property molecular weight, which molecule is higher: O=C1CC23CC4C2C1N43 or CC1OC2CC1C2C?",A,property_comparison
4095,Determine whether O=C(O)C(S)c1ncc(-c2cccc(-c3ccc(Br)cc3)c2)o1 or CC1=NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C(c2ccccc2C(F)(F)F)C1=C(O)OCC1CCCO1 has the lower value of molecular weight.,A,property_comparison
4096,"Between Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)c1 and COc1ccc(I)nc1I, which exhibits a higher molecular weight?",A,property_comparison
4097,Determine whether O=S(=O)(C1CC1)N1CCN(CC2CCC(c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1 or CCCCCCOc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1OCC has the higher value of molecular weight.,A,property_comparison
4098,Determine whether CC(C)(C)NC(=O)CN1C(=O)C(N)c2cc(Br)ccc21 or NC(=O)c1ccc(N(Cc2ccc(N)cc2)C2CC2)nn1 has the lower value of molecular weight.,B,property_comparison
4099,Compare CN1CC12C1OC2C1O and O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1ccc2c(c1)OCO2 in terms of molecular weight. Which is lower?,A,property_comparison
4100,"For the property molecular weight, which molecule is higher: CCn1ccnc1C1CCN(C(=O)c2[nH]c3c(C)cc(C)cc3c2C)CC1 or CNCc1cn(C)c(C(C)(C)C)n1?",A,property_comparison
4101,"Which molecule has a lower molecular weight, CON=C(c1ccc2c(c1)-c1cccc3cccc(c13)C2)C(F)(F)C(F)(F)C(F)(F)C(F)F or CN(CC(F)F)c1ccc(CCl)cc1Br?",B,property_comparison
4102,"Given C1COC2CNC2=N1 and CN=C1OCC2CC12, determine which has the lower molecular weight.",B,property_comparison
4103,Assess the molecular weight of Nc1cc[nH]c1NC=O and N#CC(=C(O)Cc1ccccc1)c1nc2ccccc2[nH]1. Which one is higher?,B,property_comparison
4104,"Which molecule demonstrates a lower value for molecular weight, CC#CC(C=O)N(C)C or CSc1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O?",A,property_comparison
4105,"Which molecule demonstrates a higher value for molecular weight, O=C(Nc1nnn[nH]1)c1oc2ccccc2c(=O)c1NCCCO or Cc1c(C(=O)O)ccc(N2C(=O)OC[C@H]2C)c1F?",A,property_comparison
4106,"Which molecule demonstrates a higher value for molecular weight, O=C(Nc1ccc(F)c(F)c1)NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1 or CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C=N)CC1?",A,property_comparison
4107,"For the property molecular weight, which molecule is higher: CC(C)(C)OC(=O)NC(CC=O)c1ccc(F)cc1 or O=C(OCC1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1)c1ccccc1?",B,property_comparison
4108,Which compound shows a lower molecular weight: COc1cc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c(-c3cccs3)nc2cc1OC or CNC(=O)Nc1ccc(NC(C)CCC(C)C)cc1?,B,property_comparison
4109,Assess the molecular weight of COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@@]3(C2=O)[C@H](C)CCC[C@@H]3C)CC1 and C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c1O. Which one is higher?,A,property_comparison
4110,"Which molecule has a lower molecular weight, CC(C)[C@@]1(C)NC(=O)N(CCc2ccc3c(c2)CCO3)C1=O or C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCC#N)C2=O?",B,property_comparison
4111,Assess the molecular weight of CCN(CC)C(=O)c1cccc(-c2csc(C(NC(C)=O)c3cccc(OC)c3)n2)c1 and CC/C(C#CC(O)(C1CCCC1)C1(C#N)CC1)=C/C(=O)OC. Which one is higher?,A,property_comparison
4112,"Which molecule demonstrates a lower value for molecular weight, CC(C)(C)OC(=O)NC1CN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 or Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12?",B,property_comparison
4113,Which compound shows a higher molecular weight: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1 or CC(CCc1ccccc1)NC(=O)C1(c2cc(-c3cccs3)on2)CC1?,A,property_comparison
4114,Compare C#CC(C)C1(O)CC1O and CC#CCC(C)C(N)=O in terms of molecular weight. Which is higher?,A,property_comparison
4115,"Given CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1ccc(C)cc1 and [N-]=[N+]=Nc1ccc2sc3c(c2c1)SCCNC3=O, determine which has the higher molecular weight.",A,property_comparison
4116,Assess the molecular weight of Cc1c[nH]c(O)c1C#N and COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(F)ccc3C)c2c1=O. Which one is lower?,A,property_comparison
4117,"Which molecule demonstrates a lower value for molecular weight, C[C@@]12CN3CN4CC1(C3)[C@@](C)(C4)C2N or CCC(C)(C#N)OC=N?",B,property_comparison
4118,Compare Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4cccc(C(=O)O)c4)C(=O)O)cc3)cnc2n1 and Cc1cc(O)ccc1O in terms of molecular weight. Which is lower?,B,property_comparison
4119,Identify whether CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O or CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CCCCC2)cc1 has the higher molecular weight.,A,property_comparison
4120,"Which molecule demonstrates a lower value for molecular weight, NC(=O)Nc1ccc2c(c1)Cc1c-2nc(O)c2nccn12 or COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(Cl)c3)c2C)cc1?",A,property_comparison
4121,"Given CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4Cl)cc3)C2=O)cc(Br)c1OC and Cc1cccc(O[C@H](C)C(=O)NCCOc2ccccc2Cl)c1, determine which has the higher molecular weight.",A,property_comparison
4122,Determine whether CC1C2OC1C21NC1C or CCC1(C=O)OC1C=O has the lower value of molecular weight.,A,property_comparison
4123,Assess the molecular weight of OCC1OC(n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)C(O)C1O and N#CC12CC(CC1N)O2. Which one is lower?,B,property_comparison
4124,Identify whether CCCCC(Nc1nnc(C(C)C)s1)C(=O)O or COc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 has the lower molecular weight.,A,property_comparison
4125,"For the property molecular weight, which molecule is higher: CC1OCC(O)C(=N)O1 or COCCNC(=O)[C@H](C)Sc1cc(Br)ccc1OC?",B,property_comparison
4126,Determine whether NNC(c1ccc(Cl)s1)c1c(Cl)cccc1Cl or CC(C)(N)C(=O)NCCCN1CCN(c2ccccc2Cl)CC1.Cl.Cl.Cl has the lower value of molecular weight.,A,property_comparison
4127,"For the property molecular weight, which molecule is lower: O=S(=O)(c1ccccc1)[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 or Cc1nc(N2CCC(NC3CCCc4ccccc43)CC2)nc2ccc(F)cc12?",A,property_comparison
4128,"Between C1CC1C1OCC12CO2 and COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(Cl)cc2)c1, which exhibits a higher molecular weight?",B,property_comparison
4129,Determine whether COc1cccc(C(=O)N2CCC3(CC2)C[C@@H](OCc2ccccc2)CCO3)c1 or CCOc1ccc(NC(=S)N2CCCN(Cc3cccc(Cl)c3)C2)cc1 has the lower value of molecular weight.,B,property_comparison
4130,Identify whether O=C1Nc2c(Cl)cc(-c3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3)cc2C2(CCCCC2)N1 or COCC1CCCN(C(=O)/C=C/c2ccccc2)C1 has the lower molecular weight.,B,property_comparison
4131,Which compound shows a lower molecular weight: C#CC#CC1(O)CCC1 or CCC1(CC)CCN(S(=O)(=O)c2ccsc2CCl)C1?,A,property_comparison
4132,"Which molecule has a higher molecular weight, Cc1cccc(Cn2c(=O)cc(C)c3cccc(C)c32)c1 or CCCc1ccccc1OC(=O)OCC(C)C?",A,property_comparison
4133,"For the property molecular weight, which molecule is lower: COc1ccc2c(c1)cc1c(=O)n(CC(=O)NCCCN3CCOCC3)nc(C)n12 or CN(CCOc1ccc(Cl)cc1)CCN1CCNCC1.Cl.Cl?",B,property_comparison
4134,Compare CCCCC(=O)N[C@H](O)C(Cl)(Cl)Cl and Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 in terms of molecular weight. Which is lower?,A,property_comparison
4135,Which compound shows a lower molecular weight: CCC1(CC)CCNC2(CCCC(C)(C)CC2)O1 or CCC(O)C1CC(=O)O1?,B,property_comparison
4136,Determine whether Cc1nc(-c2cccc(C(=O)NCCN(C)S(C)(=O)=O)c2)ccc1Cl or Cc1cc(C(=O)N2CC3(CC(OCC4CCOCC4)CS3)C2)cc(C)n1 has the higher value of molecular weight.,A,property_comparison
4137,"Given CNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 and O=C(c1ccc(OCCCN2CC3CCCC3C2)cc1)N1CCSCC1, determine which has the higher molecular weight.",B,property_comparison
4138,"Which molecule demonstrates a lower value for molecular weight, CC1CN(CCCSc2ccc(Cl)cc2)CC(C)O1 or O=C1NC(=O)C(O)CO1?",B,property_comparison
4139,Determine whether CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+2].[Ti+2].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1 or CC(NCCCN(C)C(C)C)c1nccn1C has the higher value of molecular weight.,A,property_comparison
4140,"For the property molecular weight, which molecule is higher: C#CCC(N)C(=O)N1C(C)SCC1C(=O)O or CCCCn1c(SCc2cccc(OC)c2)nc2ccccc2c1=O?",B,property_comparison
4141,"For the property molecular weight, which molecule is lower: CS(=O)(=O)c1ccc(C(=CC2CCCCCC2)C(=O)Nc2nccs2)cc1 or Cl.N#Cc1cccc(CN2CCN(Cc3cc4cc(-c5cccnc5)ccc4o3)CC2)c1?",A,property_comparison
4142,Which compound shows a lower molecular weight: O=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 or NC(=O)NC(=O)Cc1cccc(NC(=O)CCl)c1?,B,property_comparison
4143,"Given CC1(C)CC2OCC=C21 and COc1ccc(-c2nc3n(c2C(=O)Nc2nc(-c4ccc(F)cc4)cs2)CCS3(=O)=O)cc1, determine which has the lower molecular weight.",A,property_comparison
4144,Determine whether CC[C@H](O)c1scc(Br)c1Br or Clc1cc(C2CCCNC2)c(Cl)cn1 has the higher value of molecular weight.,A,property_comparison
4145,Compare CN1CC1C1CN=CO1 and Nc1nccc(F)n1 in terms of molecular weight. Which is lower?,B,property_comparison
4146,"Which molecule demonstrates a lower value for molecular weight, COC(CC(CN)Nc1cc(C)cc(Br)c1)OC or O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(-c3cccc(Cl)c3)cnc2c1?",A,property_comparison
4147,Compare C[C@@H]1[C@@H](N2CCCC2)CCN1C(=O)C[C@@H]1OCCc2ccccc21 and COC(=O)C1=COC2CC1CC1C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C21 in terms of molecular weight. Which is lower?,A,property_comparison
4148,Assess the molecular weight of CN(C=O)CC=O and CO[Si](C)(C)NC(C)(C)C. Which one is lower?,A,property_comparison
4149,Assess the molecular weight of Cc1cccc(C(C)C)c1Nc1cnnc(N2CCC(C)CC2)n1 and FCCN1CCN(c2cccn3ccnc23)CC1. Which one is higher?,A,property_comparison
4150,"For the property molecular weight, which molecule is higher: COC(=O)[C@@H]1C[C@@]1(Cl)OC or CN(CCCO)c1cc(C(F)(F)F)ccc1Cl?",B,property_comparison
4151,Identify whether CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC or Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 has the lower molecular weight.,A,property_comparison
4152,Assess the molecular weight of COc1ccccc1CNC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O and CC(C)c1ccc(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)cc1. Which one is lower?,B,property_comparison
4153,Compare C1=CC2[CH-][N+](=C1)CCCCCCCCCCCCCC1=CN(CC=C1)CCCCCCCCCCCCCC2 and OC12C3C4C1N4C32 in terms of molecular weight. Which is higher?,A,property_comparison
4154,Compare Fc1ccc(CN(CCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 and CC[C@@H](C)c1nc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c2cnn(-c3ccccc3)c2n1 in terms of molecular weight. Which is higher?,B,property_comparison
4155,"Given CCCCc1c(O)nc(N2CCN(Cc3ccccc3)CC2)nc1O and O=C(Cc1ccc2ccccc2c1)NNC(=O)c1cnc2ccccc2n1, determine which has the higher molecular weight.",B,property_comparison
4156,"Given COCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 and O=C1CC2=CCC3C1C23, determine which has the higher molecular weight.",A,property_comparison
4157,"Given CCNc1cc(=N)n(CC)c2n[nH]c(N=Cc3cc(Cl)cc(Cl)c3O)c12 and Cc1nnc(SCC2OC(c3ccc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)cc3)OC(c3ccc(CO)cc3)C2C)s1, determine which has the lower molecular weight.",A,property_comparison
4158,Assess the molecular weight of COc1c(OCc2ccccc2)cccc1C1CCCNC1 and CCC[C@H](NC(=O)c1cc(Br)cs1)C(=O)O. Which one is lower?,A,property_comparison
4159,"Given CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC and NC(=O)c1cccc(OCCCSc2nc3ccccc3[nH]2)c1, determine which has the lower molecular weight.",B,property_comparison
4160,Which compound shows a higher molecular weight: OCC12CCC1OC2 or O=C(c1cnccn1)N1CCC[C@H]1c1nc(CCOCc2ccccc2)no1?,B,property_comparison
4161,Compare C1=NCc2[nH]cnc2N1 and CCn1cc(-c2nc(CC(=O)Nc3cc(Cl)ccc3OC)cs2)c2cccnc21 in terms of molecular weight. Which is lower?,A,property_comparison
4162,"Between CN(C)CCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 and O=C(N[C@H]1CCN(C(=O)CCc2ccccc2)C1)N[C@@H]1CC[C@@H]1c1ccccc1, which exhibits a lower molecular weight?",A,property_comparison
4163,"Which molecule demonstrates a lower value for molecular weight, C.CC(CN(C)C)CN(C)C.CC(CN(C)C)CN(C)C.CCCCN.CCCCN.C[SiH](O[Si](C)(C)C)O[Si](C)(C)C.C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C or CC(NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCC1C(=O)O?",B,property_comparison
4164,"Given N=C1CCC(=O)N1 and CN(C)C(CC=Nc1cccc([N+](=O)[O-])c1)=C(C#N)C#N, determine which has the higher molecular weight.",B,property_comparison
4165,"Which molecule has a lower molecular weight, CC(C)OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 or C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccnc(N6C[C@H](OC)[C@H](OC)C6)c5)cc4F)ncnc3cc2OC)CC1?",A,property_comparison
4166,"Given CCc1nnc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)s1 and Cn1c(COc2ccc(C(C)(CCC(=O)O)c3ccc(OCc4ccc5ccccc5n4)cc3)cc2)nc2ccccc21, determine which has the higher molecular weight.",B,property_comparison
4167,Assess the molecular weight of CCOc1ccc(S(=O)(=O)NC(=Nc2ccc(OC)cc2)c2ccccc2)cc1 and Cc1noc(C)c1-c1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](O)C(C)C)c1nnc(C)n12. Which one is higher?,B,property_comparison
4168,Compare CC1=CCCC(=O)N1 and CCN(C)c1cc(C)c(/N=N/c2nc3ccc(C)cc3s2)cc1Cl in terms of molecular weight. Which is lower?,A,property_comparison
4169,"For the property molecular weight, which molecule is higher: CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CNCc1ccco1.O=C(O)C(=O)O or CC1=C(N)CCNC1=O?",A,property_comparison
4170,"For the property molecular weight, which molecule is lower: CC1OCC(C)C(=N)O1 or O=S(=O)(/N=C(\NO)Nc1ccc(Cl)cc1)c1ccc(-c2cccs2)cn1?",A,property_comparison
4171,Compare C#CC1OC2CCC=C12 and CC1(C)CNC(=O)c2nc(C3(c4ccc(Cl)cc4)CC3)[nH]c2C1 in terms of molecular weight. Which is higher?,B,property_comparison
4172,Identify whether Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 or CCNC(c1ccccc1)c1cc(Br)cc(Br)c1 has the higher molecular weight.,A,property_comparison
4173,Assess the molecular weight of COCCNc1nc([C@H]2CCCN(CC(=O)NC3CCCCC3)C2)cc2ccccc12 and CC(C)(C)CCC1(C(=O)c2cc(Cl)c(Cl)cn2)CCNC1. Which one is lower?,B,property_comparison
4174,"Which molecule demonstrates a higher value for molecular weight, CC(=O)Nc1ccc(CC(=O)N2CC(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C2)cc1 or CCOCOC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C?",A,property_comparison
4175,"Between CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(F)cc3Cl)ccc21 and CN(C)CCCS[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21, which exhibits a higher molecular weight?",A,property_comparison
4176,Compare COC1C2C(O)C(O)C12 and CC(=O)NCC1C(c2ccc(C#CC(C)C)cc2)C(CO)N1Cc1ccccn1 in terms of molecular weight. Which is higher?,B,property_comparison
4177,"For the property molecular weight, which molecule is higher: COc1ccc(OC)c2c1CCn1c-2cc(OCc2ccccc2)c/c1=N\CC1CCCO1 or Cn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1?",A,property_comparison
4178,Which compound shows a lower molecular weight: CC12CC1(O)CNC2=O or CC(=O)OC1CC2(C)C(CCC3C4CCCC4(C)CCC32)CC1O?,A,property_comparison
4179,Compare CCCCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C and O=[N+]([O-])c1ccc(Cl)cc1NCc1cc(Cl)ccc1Cl in terms of molecular weight. Which is higher?,B,property_comparison
4180,Compare O=C(CCNc1ccc(-c2ccccc2)cc1)c1cccs1 and O=C(Cn1ccc2ccccc21)N1CCN(Cc2nc3ccccc3[nH]2)CC1 in terms of molecular weight. Which is lower?,A,property_comparison
4181,Identify whether COc1cccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 or C=CC(CCCCC)[C@@](O)(/C=C/P(=O)(c1ccccc1)c1ccccc1)c1ccccc1 has the lower molecular weight.,A,property_comparison
4182,Assess the molecular weight of NS(=O)(=O)c1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)o1 and O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21)NC1CCCC1. Which one is lower?,A,property_comparison
4183,"Which molecule demonstrates a lower value for molecular weight, CC/C=C\c1[nH]c(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc1C or O=CC12CC1(O)CO2?",B,property_comparison
4184,"Given C#CC1(C)CC2CC21C and O=CCc1ccccc1, determine which has the lower molecular weight.",B,property_comparison