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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C33H34ClF3N4O2/c1-2-40-31(43)41(29-14-11-24(21-28(29)34)26-7-3-4-8-27(26)33(35,36)37)30(42)32(40)15-19-38(20-16-32)22-23-9-12-25(13-10-23)39-17-5-6-18-39/h3-4,7-14,21H,2,5-6,15-20,22H2,1H3
BQLVBIFQDVPUJM-UHFFFAOYSA-N
CCN1C(=O)N(C(=O)C12CCN(CC2)CC3=CC=C(C=C3)N4CCCC4)C5=C(C=C(C=C5)C6=CC=CC=C6C(F)(F)F)Cl
C33H34ClF3N4O2
CCN1C(=O)N(C(=O)C12CCN(CC2)CC3=CC=C(C=C3)N4CCCC4)C5=C(C=C(C=C5)C6=CC=CC=C6C(F)(F)F)Cl
3-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1-ethyl-8-[(4-pyrrolidin-1-ylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
3-[3-chloro-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1-ethyl-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
null
null
null
InChI=1S/C13H16ClN5O5S/c1-19-5-8(7-23-2)9(6-19)25(21,22)18-13(20)17-12-15-10(14)4-11(16-12)24-3/h4-6H,7H2,1-3H3,(H2,15,16,17,18,20)
BQLVQBWCEIASER-UHFFFAOYSA-N
COCC1=CN(C)C=C1[S](=O)(=O)NC(=O)NC1=NC(Cl)=CC(OC)=N1
C13H16ClN5O5S
null
null
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-{[4-(methoxymethyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}urea
null
null
null
InChI=1S/C26H18F5N3O3S/c27-17-7-6-16(10-19(17)32-23(35)9-13-2-1-3-15(8-13)26(29,30)31)37-21-12-22-20(11-18(21)28)33-25(38-22)34-24(36)14-4-5-14/h1-3,6-8,10-12,14H,4-5,9H2,(H,32,35)(H,33,34,36)
BQLWMSXWRKLECS-UHFFFAOYSA-N
C1CC1C(=O)NC2=NC3=CC(=C(C=C3S2)OC4=CC(=C(C=C4)F)NC(=O)CC5=CC(=CC=C5)C(F)(F)F)F
C26H18F5N3O3S
C1CC1C(=O)NC2=NC3=CC(=C(C=C3S2)OC4=CC(=C(C=C4)F)NC(=O)CC5=CC(=CC=C5)C(F)(F)F)F
N-[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
N-[5-fluoro-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
null
null
null
InChI=1S/C17H18F4N4O3/c1-16(2,10-6-5-9(7-11(10)18)28-17(19,20)21)24-14(27)12-8-13(26)23-15(22-12)25(3)4/h5-8H,1-4H3,(H,24,27)(H,22,23,26)
BQLZVKNVAFLKAM-UHFFFAOYSA-N
CC(C)(C1=C(C=C(C=C1)OC(F)(F)F)F)NC(=O)C2=CC(=O)NC(=N2)N(C)C
C17H18F4N4O3
CC(C)(C1=C(C=C(C=C1)OC(F)(F)F)F)NC(=O)C2=CC(=O)NC(=N2)N(C)C
2-(dimethylamino)-N-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
2-(dimethylamino)-N-{2-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl}-6-oxo-3,6-dihydropyrimidine-4-carboxamide
null
null
null
InChI=1S/C33H58N10O12/c1-6-16(4)25(42-28(50)23(34)17(5)45)30(52)41-24(15(2)3)29(51)40-20(14-44)26(48)39-19(13-22(46)47)31(53)43-12-8-10-21(43)27(49)38-18(32(54)55)9-7-11-37-33(35)36/h15-21,23-25,44-45H,6-14,34H2,1-5H3,(H,38,49)(H,39,48)(H,40,51)(H,41,52)(H,42,50)(H,46,47)(H,54,55)(H4,35,36,37)/t16-,17+,18-,19-,20-,21-,...
BQMALRAPIODCJV-KBOBCYPMSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C33H58N10O12
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C18H15Cl2F3N4O3/c1-3-4-11-10(18(21,22)23)6-12(28)27(26-11)16-8(2)5-9(7-24)15(25-16)13(19)14(20)17(29)30/h5-6,13-14H,3-4H2,1-2H3,(H,29,30)
BQMANQNXNYTMEH-UHFFFAOYSA-N
CCCC1=NN(C(=O)C=C1C(F)(F)F)C1=C(C)C=C(C#N)C(=N1)C(Cl)C(Cl)C(O)=O
C18H15Cl2F3N4O3
CCCC1=NN(C(=O)C=C1C(F)(F)F)C1=C(C)C=C(C#N)C(=N1)C(Cl)C(Cl)C(O)=O
null
2,3-dichloro-3-{3-cyano-5-methyl-6-[6-oxo-3-propyl-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]pyridin-2-yl}propanoic acid
null
null
null
InChI=1S/C21H22N2/c1-3-21(16(2)20-13-22-15-23-14-20)19-11-9-18(10-12-19)8-7-17-5-4-6-17/h3,9-17H,4-6H2,1-2H3
BQMFTISKOAJBFS-UHFFFAOYSA-N
CC=C(C(C)C1=CN=CN=C1)C1=CC=C(C=C1)C#CC1CCC1
C21H22N2
null
null
5-{3-[4-(2-cyclobutylethynyl)phenyl]pent-3-en-2-yl}pyrimidine
null
null
null
InChI=1S/C23H14F7N5O2S/c1-34-22(36)35(33-32-34)17-4-2-3-13(20(24)25)16(17)10-37-18-6-5-11(7-15(18)21(26)27)14-8-12(9-31)38-19(14)23(28,29)30/h2-8,20-21H,10H2,1H3
BQMGOYQTDUCYDE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(SC(=C2)C#N)C(F)(F)F)C(F)F)C(=CC=C1)C(F)F
C23H14F7N5O2S
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(SC(=C2)C#N)C(F)(F)F)C(F)F)C(=CC=C1)C(F)F
null
4-[3-(difluoromethyl)-4-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl]-5-(trifluoromethyl)thiophene-2-carbonitrile
null
null
null
InChI=1S/C22H21N3O6/c1-29-20(27)9-8-19(26)25-12-17-6-7-18(30-17)22(28)31-16-5-4-13-10-15(21(23)24)3-2-14(13)11-16/h2-7,10-11H,8-9,12H2,1H3,(H3,23,24)(H,25,26)
BQMIPJKGHLKBJS-UHFFFAOYSA-N
COC(=O)CCC(=O)NCC1=CC=C(O1)C(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(N)=N
C22H21N3O6
COC(=O)CCC(=O)NCC1=CC=C(O1)C(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(N)=N
(6-carbamimidoylnaphthalen-2-yl) 5-[[(4-methoxy-4-oxobutanoyl)amino]methyl]furan-2-carboxylate
6-carbamimidoylnaphthalen-2-yl 5-[(4-methoxy-4-oxobutanamido)methyl]furan-2-carboxylate
{"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0004805","CHEMONTID:0003417","CHEMONTID:0001096","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
null
null
InChI=1S/C37H25N3O2S3/c1-4-40-32-20-14-26(23-35(32)45-36-24-28(39(2)3)15-21-33(36)40)34-22-19-30(44-34)12-10-8-6-5-7-9-11-29-17-18-31(43-29)16-13-27(25-38)37(41)42/h13-24,27H,4H2,1-3H3,(H,41,42)
BQMKJDFUJOBDJO-UHFFFAOYSA-N
CCN1C2=CC=C(C=C2SC2=CC(=CC=C12)C1=CC=C(S1)C#CC#CC#CC#CC1=CC=C(S1)C=CC(C#N)C(O)=O)N(C)C
C37H25N3O2S3
null
null
2-cyano-4-[5-(8-{5-[7-(dimethylamino)-10-ethyl-10H-phenothiazin-3-yl]thiophen-2-yl}octa-1,3,5,7-tetrayn-1-yl)thiophen-2-yl]but-3-enoic acid
null
null
null
InChI=1S/C22H17F7N6O3S2/c1-2-40(37,38)18-16(31-14-4-3-12(10-34(14)18)19(11-30)5-6-19)33-7-8-35-13(17(33)36)9-15(32-35)39-22(28,29)20(23,24)21(25,26)27/h3-4,9-10H,2,5-8H2,1H3
BQMMEOLFQNBXPG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1(CC1)C#N)N1CCN2N=C(SC(F)(F)C(F)(F)C(F)(F)F)C=C2C1=O
C22H17F7N6O3S2
null
null
1-[3-(ethanesulfonyl)-2-{2-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}imidazo[1,2-a]pyridin-6-yl]cyclopropane-1-carbonitrile
null
null
null
InChI=1S/C10H10Cl2O3/c1-2-14-9(13)6-15-8-5-3-4-7(11)10(8)12/h3-5H,2,6H2,1H3
BQMMOIPXVZAINF-UHFFFAOYSA-N
CCOC(=O)COC1=C(C(=CC=C1)Cl)Cl
C10H10Cl2O3
CCOC(=O)COC1=C(C(=CC=C1)Cl)Cl
ethyl 2-(2,3-dichlorophenoxy)acetate
ethyl 2-(2,3-dichlorophenoxy)acetate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000417","intermediateNodes":[],"kingdom":"CHEMONT...
{"nl":1,"us":2}
null
InChI=1S/C18H34O3Si3/c1-22(2,3)17(18(19)21-24(7,8)9)16(20-23(4,5)6)15-13-11-10-12-14-15/h10-14,16-17H,1-9H3/t16-,17-/m1/s1
BQMPLGMZKCQKPM-RXQGYGPJSA-N
C[Si](C)(C)O[C@@H]([C@H](C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1
C18H34O3Si3
C[Si](C)(C)OC(C(C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1
trimethylsilyl (2R,3R)-3-phenyl-2-trimethylsilyl-3-trimethylsilyloxypropanoate
trimethylsilyl (2R,3R)-3-phenyl-2-(trimethylsilyl)-3-[(trimethylsilyl)oxy]propanoate
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0004479","CHEMONTID:0003867","CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004481","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H19N3O3S/c1-12-11-13(2)19-15-8-4-3-7-14(15)17-16(19)18(12)9-5-6-10-23(20,21)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3
BQMPNXRETJLVAL-UHFFFAOYSA-N
CC1=CC(C)=[N+](CCCC[S]([O-])(=O)=O)C2=NC3=CC=CC=C3N12
C16H19N3O3S
null
null
11,13-dimethyl-10-(4-sulfonatobutyl)-1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaen-10-ium
null
null
null
InChI=1S/C33H41Cl2F3N4O6/c1-6-9-10-11-12-13-14-15-16-18-26(44)47-31(30(45)41(5)8-3)48-32(46)39-29-23(17-7-2)27(21(4)43)40-42(29)28-24(34)19-22(20-25(28)35)33(36,37)38/h19-20,31H,6,8-16,18H2,1-5H3,(H,39,46)
BQMYCBNEROSSJK-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)OC(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(C)=O)C(=O)N(C)CC
C33H41Cl2F3N4O6
null
null
[({3-acetyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy][ethyl(methyl)carbamoyl]methyl dodecanoate
null
null
null
InChI=1S/C27H26N10O3/c1-3-29-15-24(39)35(2)20-5-4-18(30-14-20)12-23(38)27-33-26(17-8-10-36(40)11-9-17)34-37(27)19-6-7-21-22(13-19)31-16-32-25(21)28/h4-11,13-14,16,29H,3,12,15H2,1-2H3,(H2,28,31,32)
BQNDQJTZRMSCOC-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC=C(CC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C(N)=NC=N3)C2=CC=[N](=O)C=C2)N=C1
C27H26N10O3
null
null
N-(6-{2-[1-(4-aminoquinazolin-7-yl)-3-(1-oxo-1λ⁵-pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-3-yl)-2-(ethylamino)-N-methylacetamide
null
null
null
InChI=1S/C30H31N2S2.HI/c1-5-31-25-16-21(3)12-14-27(25)33-29(31)19-24(18-23-10-8-7-9-11-23)20-30-32(6-2)26-17-22(4)13-15-28(26)34-30;/h7-17,19-20H,5-6,18H2,1-4H3;1H/q+1;/p-1
BQNFFNCINJTGOB-UHFFFAOYSA-M
[I-].CCN1C(SC2=CC=C(C)C=C12)=CC(CC1=CC=CC=C1)=CC1=[N+](CC)C2=CC(C)=CC=C2S1
C30H31IN2S2
null
null
2-[2-benzyl-3-(3-ethyl-5-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-3-ethyl-5-methyl-1,3-benzothiazol-3-ium iodide
null
null
null
InChI=1S/C24H22F2N4O2S/c1-13(2)16-7-6-8-21(30-24(31)29(5)27-28-30)18(16)11-32-22-10-20(25)17(9-14(22)3)19-12-33-15(4)23(19)26/h6-10,12H,1,11H2,2-5H3
BQNFTGJCPRRGHO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=CSC(C)=C3F)C(F)=C2)C(=CC=C1)C(C)=C
C24H22F2N4O2S
null
null
1-(2-{[5-fluoro-4-(4-fluoro-5-methylthiophen-3-yl)-2-methylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15Cl4F3N4S/c1-2-3-4-10(8-6-30-14-7(8)5-9(19)12(20)13(14)21)27-17-28-15(22)11(16(26)29-17)18(23,24)25/h5-6,10H,2-4H2,1H3,(H3,26,27,28,29)
BQNFTVWYCFGAGW-UHFFFAOYSA-N
CCCCC(NC1=NC(N)=C(C(Cl)=N1)C(F)(F)F)C1=CSC2=C(Cl)C(Cl)=C(Cl)C=C12
C18H15Cl4F3N4S
null
null
6-chloro-N2-[1-(5,6,7-trichloro-1-benzothiophen-3-yl)pentyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C21H16FNO/c22-20(17-10-4-1-5-11-17)16-21(24)23(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H/b20-16+
BQNHIOLSZLVLFQ-CAPFRKAQSA-N
F\C(=C\C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C21H16FNO
null
null
(2E)-3-fluoro-N,N,3-triphenylprop-2-enamide
null
null
null
InChI=1S/C19H16Br2F2N2O3/c1-27-4-5-28-18(26)8-14(13-3-2-12(20)7-17(13)22)15(9-24)11-6-16(21)19(23)25-10-11/h2-3,6-7,10,14-15H,4-5,8H2,1H3/t14-,15+/m1/s1
BQNHVDAQAXKEBX-CABCVRRESA-N
COCCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(F)C(Br)=C1)C1=C(F)C=C(Br)C=C1
C19H16Br2F2N2O3
null
null
2-methoxyethyl (3S,4R)-3-(4-bromo-2-fluorophenyl)-4-(5-bromo-6-fluoropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C23H20ClNO3S/c1-9-6-15-16-17(21(9)28-15)20(27)18(19(16)26)23-11(3)10(2)22(29-23)12-4-5-14(24)13(7-12)8-25/h4-5,7,9,15-17,21,27H,6H2,1-3H3
BQNHWXQNRNABMT-UHFFFAOYSA-N
CC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)C(C)=C(S1)C1=CC(C#N)=C(Cl)C=C1
C23H20ClNO3S
null
null
2-chloro-5-(5-{3-hydroxy-9-methyl-5-oxo-10-oxatricyclo[5.2.1.0²,⁶]dec-3-en-4-yl}-3,4-dimethylthiophen-2-yl)benzonitrile
null
null
null
InChI=1S/C18H11F10NO3S2/c19-11-5-9(32-18(27,28)17(24,25)26)6-12(20)14(11)15(2-4-33-15)10-1-3-29-7-13(10)34(30,31)8-16(21,22)23/h1,3,5-7H,2,4,8H2
BQNKLDVZALNAFR-UHFFFAOYSA-N
FC1=CC(OC(F)(F)C(F)(F)F)=CC(F)=C1C1(CCS1)C1=CC=NC=C1[S](=O)(=O)CC(F)(F)F
C18H11F10NO3S2
null
null
4-{2-[2,6-difluoro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]thietan-2-yl}-3-(2,2,2-trifluoroethanesulfonyl)pyridine
null
null
null
InChI=1S/C40H27NO/c1-3-12-29(13-4-1)35-17-9-19-37-38-20-10-18-36(40(38)42-39(35)37)30-22-24-33(25-23-30)41(32-15-5-2-6-16-32)34-26-21-28-11-7-8-14-31(28)27-34/h1-27H/i1D,3D,4D,12D,13D,24D,25D
BQNPPJHRZWNSPH-OXXFSUDJSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2OC3=C(C=CC=C3C2=CC=C1)C1=CC([2H])=C(C([2H])=C1)N(C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C40H27NO
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2OC3=C(C=CC=C3C2=CC=C1)C1=CC([2H])=C(C([2H])=C1)N(C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
null
N-phenyl-N-(4-{10-[(2,3,4,5,6-²H₅)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}(2,6-²H₂)phenyl)naphthalen-2-amine
null
null
null
InChI=1S/C25H19Cl2F6N5O9/c1-3-12-18(25(31,32)33)36-38(17-13(26)4-10(5-14(17)27)24(28,29)30)19(12)35-23(45)47-22(20(43)34-7-16(41)42)46-21(44)15-6-11(40)8-37(15)9(2)39/h1,4-5,11,15,22,40H,6-8H2,2H3,(H,34,43)(H,35,45)(H,41,42)/t11-,15+,22?/m1/s1
BQNVREAXWLLMRW-RIZMDRICSA-N
CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC(OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)C(=O)NCC(O)=O
C25H19Cl2F6N5O9
null
null
2-{2-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyloxy]-2-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]acetamido}acetic acid
null
null
null
InChI=1S/C19H19F2N5/c1-10(20)17-24-18(22)26-19(25-17)23-16-8-4-7-12-11-5-2-3-6-13(11)15(21)9-14(12)16/h2-3,5-6,9-10,16H,4,7-8H2,1H3,(H3,22,23,24,25,26)
BQNWBZYFJULRNE-UHFFFAOYSA-N
CC(F)C1=NC(NC2CCCC3=C2C=C(F)C2=CC=CC=C32)=NC(N)=N1
C19H19F2N5
null
null
N2-(9-fluoro-1,2,3,4-tetrahydrophenanthren-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C27H23N3O8S.K/c1-14(31)23-22-10-19(24(27(34)35)30(22)26(23)33)16-3-5-18-17-4-2-15(8-20(17)25(32)21(18)9-16)11-28-6-7-29(12-28)13-39(36,37)38;/h2-9,12,14,22-23,31H,10-11,13H2,1H3,(H-,34,35,36,37,38);
BQOCHJLIEXFAFC-UHFFFAOYSA-N
[K].CC(O)C1C2CC(=C(N2C1=O)C(O)=O)C1=CC=C2C3=CC=C(C[N+]4=CN(C[S]([O-])(=O)=O)C=C4)C=C3C(=O)C2=C1
C27H23KN3O8S
null
null
3-({7-[2-carboxy-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-9-oxo-9H-fluoren-2-yl}methyl)-1-(sulfonatomethyl)-1H-imidazol-3-ium potassium
null
null
null
InChI=1S/C53H32N2S/c1-2-15-34(16-3-1)47-32-48(41-24-13-17-33-14-4-5-20-38(33)41)55-52(54-47)37-19-12-18-35(30-37)36-28-29-40-39-21-6-9-25-44(39)53(46(40)31-36)45-26-10-7-22-42(45)51-50(53)43-23-8-11-27-49(43)56-51/h1-32H
BQOCRTNWHSMJJP-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC(=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C57C8=CC=CC=C8C9=C7C1=CC=CC=C1S9)C1=CC=CC2=CC=CC=C21
C53H32N2S
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC(=C3)C4=CC5=C(C=C4)C6=CC=CC=C6C57C8=CC=CC=C8C9=C7C1=CC=CC=C1S9)C1=CC=CC2=CC=CC=C21
4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylphenyl)pyrimidine
4-(naphthalen-1-yl)-6-phenyl-2-(3-{16'-thiaspiro[fluorene-9,8'-tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadecane]-1'(9'),2',4',6',10',12',14'-heptaen-2-yl}phenyl)pyrimidine
null
null
null
InChI=1S/C22H24ClN7O4/c1-13(2)20-24-21(33-5)25-29(20)14-9-10-19(16(23)11-14)34-12-15-17(7-6-8-18(15)32-4)30-22(31)28(3)26-27-30/h6-11,13H,12H2,1-5H3
BQOFDLISCNNHOO-UHFFFAOYSA-N
COC1=NN(C(=N1)C(C)C)C1=CC(Cl)=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1
C22H24ClN7O4
null
null
1-[2-({2-chloro-4-[3-methoxy-5-(propan-2-yl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H17ClF3N5O/c28-25-24(32-13-14-33-25)26(37)34-22-9-5-4-8-19(22)17-10-11-20(21(16-17)27(29,30)31)23-12-15-36(35-23)18-6-2-1-3-7-18/h1-16H,(H,34,37)
BQOFLHFJEFAUFB-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC(=C1)C1=C(NC(=O)C2=NC=CN=C2Cl)C=CC=C1)C1=NN(C=C1)C1=CC=CC=C1
C27H17ClF3N5O
null
null
3-chloro-N-[4'-(1-phenyl-1H-pyrazol-3-yl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]pyrazine-2-carboxamide
null
null
null
InChI=1S/C22H22O5S/c1-24-16-18(22(23)28-3)10-7-13-26-20-12-11-19(14-21(20)25-2)27-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16H,13,15H2,1-3H3/b18-16-
BQOKOWYRJZZHTQ-VLGSPTGOSA-N
CO\C=C(\C#CCOC1=C(OC)C=C(OCC2=CC=CC=C2)C=C1)C(=O)SC
C22H22O5S
null
null
(2Z)-5-[4-(benzyloxy)-2-methoxyphenoxy]-2-(methoxymethylidene)-1-(methylsulfanyl)pent-3-yn-1-one
null
null
null
InChI=1S/C10H13NS/c1-7-8-5-10(8,6-11-7)9-3-2-4-12-9/h2-4,7-8,11H,5-6H2,1H3/t7-,8-,10-/m0/s1
BQORSRVGJSQEKY-FUBFIMRASA-N
[H][C@@]12C[C@@]1(CN[C@H]2C)C1=CC=CS1
C10H13NS
null
null
(1R,4S,5R)-4-methyl-1-(thiophen-2-yl)-3-azabicyclo[3.1.0]hexane
null
null
null
InChI=1S/C35H45N3.3CO.Ni/c1-23(2)29-13-11-14-30(24(3)4)33(29)37-21-22-38(35(37)27-17-19-28(20-18-27)36(9)10)34-31(25(5)6)15-12-16-32(34)26(7)8;3*1-2;/h11-21,23-26H,1-10H3;;;;
BQOXXWJGIPZFPA-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1N1C=[C-]([N+](=C1C1=CC=C(C=C1)N(C)C)C1=C(C=CC=C1C(C)C)C(C)C)[Ni](C#[O])(C#[O])C#[O] |c:5,10,14,16,21,23,31,33,t:3,19,29,(6.59,2.65,;7.49,1.41,;6.87,,;9.79,1.65,;10.7,.4,;12.23,.56,;12.85,1.97,;11.95,3.22,;12.57,4.62,;11.67,5.87,;14.11,4.78,;10.42,3.06,;8.61,5.55,;7.07,5.55,;6.59,7.01,;7.84,7.92,;...
C38H45N3NiO3
null
null
1,3-bis[2,6-bis(propan-2-yl)phenyl]-2-[4-(dimethylamino)phenyl]-5-[tris(hydroxymethyl)nickelio]-3H-1λ⁵-imidazol-1-ylium-5-uide
null
null
null
InChI=1S/C13H14N2O4/c1-10(16)19-8-2-6-14-7-5-11-9-12(15(17)18)3-4-13(11)14/h3-5,7,9H,2,6,8H2,1H3
BQPADRNXJRWZJC-UHFFFAOYSA-N
CC(=O)OCCCN1C=CC2=C1C=CC(=C2)[N+](=O)[O-]
C13H14N2O4
CC(=O)OCCCN1C=CC2=C1C=CC(=C2)[N+](=O)[O-]
3-(5-nitroindol-1-yl)propyl acetate
3-(5-nitro-1H-indol-1-yl)propyl acetate
null
null
null
InChI=1S/C22H22F3N5O2S/c1-4-19(21(13-22(21,24)25)14-8-10-15(23)11-9-14)26-32-12-16-17(6-5-7-18(16)33-3)30-20(31)29(2)27-28-30/h5-11H,4,12-13H2,1-3H3
BQPARTLPPOVFPB-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1SC)N1N=NN(C)C1=O)C1(CC1(F)F)C1=CC=C(F)C=C1
C22H22F3N5O2S
null
null
1-(2-{[({1-[2,2-difluoro-1-(4-fluorophenyl)cyclopropyl]propylidene}amino)oxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C54H34N2/c1-2-12-35(13-3-1)36-22-26-39(27-23-36)55-51-20-10-8-18-46(51)49-32-37(24-30-53(49)55)38-25-31-54-50(33-38)47-19-9-11-21-52(47)56(54)40-28-29-45-43-16-5-4-14-41(43)42-15-6-7-17-44(42)48(45)34-40/h1-34H/i1D,2D,3D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,22D,23D,26D,27D,28D,29D,34D
BQPVJRBXQXWQTR-QBQKEDMSSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C([2H])C([2H])=C(C([2H])=C1[2H])N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=C([2H])C2=C3C([2H])=C([2H])C([2H])=C([2H])C3=C3C([2H])=C([2H])C([2H])=C([2H])C3=C2C([2H])=C1[2H]
C54H34N2
null
null
9-[(2,2',3,3',4',5,5',6,6'-²H₉)-[1,1'-biphenyl]-4-yl]-9'-[(1,3,4,5,6,7,8,9,10,11,12-²H₁₁)triphenylen-2-yl]-9H,9'H-3,3'-bicarbazole
null
null
null
InChI=1S/C15H11Cl2NO3/c1-2-20-15(19)12-7-14-11(18-12)6-13(21-14)8-3-4-9(16)10(17)5-8/h3-7,18H,2H2,1H3
BQPVXTCZINKGDL-UHFFFAOYSA-N
CCOC(=O)C1=CC2=C(N1)C=C(O2)C1=CC(Cl)=C(Cl)C=C1
C15H11Cl2NO3
CCOC(=O)C1=CC2=C(N1)C=C(O2)C3=CC(=C(C=C3)Cl)Cl
ethyl 2-(3,4-dichlorophenyl)-4H-furo[3,2-b]pyrrole-5-carboxylate
ethyl 2-(3,4-dichlorophenyl)-4H-furo[3,2-b]pyrrole-5-carboxylate
null
null
null
InChI=1S/C22H21F3N4O2/c1-14-7-3-5-9-17(14)27-20(30)21(2)16(11-12-29-13-26-28-19(21)29)15-8-4-6-10-18(15)31-22(23,24)25/h3-10,13,16H,11-12H2,1-2H3,(H,27,30)
BQPYYKQWFLBPDG-UHFFFAOYSA-N
CC1=C(NC(=O)C2(C)C(CCN3C=NN=C23)C2=C(OC(F)(F)F)C=CC=C2)C=CC=C1
C22H21F3N4O2
CC1=C(NC(=O)C2(C)C(CCN3C=NN=C23)C2=C(OC(F)(F)F)C=CC=C2)C=CC=C1
null
8-methyl-N-(2-methylphenyl)-7-[2-(trifluoromethoxy)phenyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
null
null
null
InChI=1S/C18H29N3O/c1-13-10-15(21-17(22)18(2,3)4)12-20-16(13)19-11-14-8-6-5-7-9-14/h10,12,14H,5-9,11H2,1-4H3,(H,19,20)(H,21,22)
BQQAAGMIZOEWPM-UHFFFAOYSA-N
CC1=CC(=CN=C1NCC2CCCCC2)NC(=O)C(C)(C)C
C18H29N3O
CC1=CC(=CN=C1NCC2CCCCC2)NC(=O)C(C)(C)C
N-[6-(cyclohexylmethylamino)-5-methyl-3-pyridinyl]-2,2-dimethylpropanamide
N-{6-[(cyclohexylmethyl)amino]-5-methylpyridin-3-yl}-2,2-dimethylpropanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0004152","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["N-arylamide","Aminopyridine","Methyl...
{"jp":1,"wo":1,"ep":1,"us":1}
null
InChI=1S/C20H27N5O3/c1-11(2)16(17(21)26)24-18(27)20(25-19(28)22-3)9-8-15-13(10-20)12-6-4-5-7-14(12)23-15/h4-7,11,16,23H,8-10H2,1-3H3,(H2,21,26)(H,24,27)(H2,22,25,28)/t16-,20-/m0/s1
BQQAHJMPGPGYCN-JXFKEZNVSA-N
CC(C)[C@@H](C(=O)N)NC(=O)[C@@]1(CCC2=C(C1)C3=CC=CC=C3N2)NC(=O)NC
C20H27N5O3
CC(C)C(C(=O)N)NC(=O)C1(CCC2=C(C1)C3=CC=CC=C3N2)NC(=O)NC
(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(methylcarbamoylamino)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
(2S)-3-methyl-2-{[(3S)-3-[(methylcarbamoyl)amino]-2,3,4,9-tetrahydro-1H-carbazol-3-yl]formamido}butanamide
null
null
null
InChI=1S/C22H26N2O5/c1-3-28-21(26)17-12-8-9-13-24(18(14-23)20(17)22(27)29-4-2)19(15-25)16-10-6-5-7-11-16/h5-7,10-12,19,25H,3-4,8-9,13,15H2,1-2H3/b17-12+,20-18+/t19-/m0/s1
BQQAUKCCBVOFMB-HERYJITQSA-N
CCOC(=O)/C1=C/CCCN([C@@H](CO)C2=CC=CC=C2)/C(C#N)=C\1/C(=O)OCC
C22H26N2O5
CCOC(=O)C1=CCCCN(C(CO)C2=CC=CC=C2)C(C#N)=C1C(=O)OCC
null
3,4-diethyl 2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-1,6,7,8-tetrahydroazocine-3,4-dicarboxylate
null
null
null
InChI=1S/C87H124N24O20S2/c1-5-47(4)70(84(130)106-62(43-112)79(125)108-63(44-132)80(126)101-57(71(90)117)38-48-18-9-6-10-19-48)110-82(128)65-26-17-37-111(65)85(131)61(42-67(89)115)105-78(124)59(40-50-22-13-8-14-23-50)103-77(123)60(41-51-27-29-52(113)30-28-51)104-81(127)64(45-133)107-74(120)56(31-33-66(88)114)99-72(118)5...
BQQGOWAULNBSFN-FZSLAEOISA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
C87H124N24O20S2
null
null
(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-3-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-3-phenylpropanamido]pentanamido]-N-[(1R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-3-carbamoyl-1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-sulfanyl...
null
null
null
InChI=1S/C53H40N2O2/c1-3-35(2)54-51(56)43-26-16-25-42-47(32-29-44(50(42)43)52(54)57)55-48-30-27-38(36-17-8-4-9-18-36)33-45(48)53(40-21-12-6-13-22-40,41-23-14-7-15-24-41)46-34-39(28-31-49(46)55)37-19-10-5-11-20-37/h4-35H,3H2,1-2H3/t35-/m0/s1
BQQNYOFBFOGLNK-DHUJRADRSA-N
CC[C@H](C)N1C(=O)C2=CC=CC3=C2C(=CC=C3N2C3=CC=C(C=C3C(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC(=CC=C23)C2=CC=CC=C2)C2=CC=CC=C2)C1=O
C53H40N2O2
null
null
3-[(2S)-butan-2-yl]-8-(2,7,9,9-tetraphenyl-9,10-dihydroacridin-10-yl)-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C22H24N2O11S2/c1-11(25)31-10-16-17(32-12(2)26)18(33-13(3)27)19(34-14(4)28)21(35-16)37(29,30)22-24-23-20(36-22)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3/t16-,17-,18+,19-,21+/m1/s1
BQQPPVGZNAQMPE-YRIDSSQKSA-N
CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)C1=NN=C(S1)C1=CC=CC=C1
C22H24N2O11S2
CC(=O)OCC1OC(C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)S(=O)(=O)C1=NN=C(S1)C1=CC=CC=C1
null
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfonyl]oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C27H23F5N4O2/c1-25(2,20-11-17(28)10-16-8-9-38-24(16)20)14-26(37,27(30,31)32)15-34-21-4-3-5-22-19(21)13-35-36(22)18-6-7-23(29)33-12-18/h3-7,10-13,15,37H,8-9,14H2,1-2H3
BQQRYBYNWNOMRE-UHFFFAOYSA-N
CC(C)(CC(O)(C=NC1=C2C=NN(C2=CC=C1)C1=CN=C(F)C=C1)C(F)(F)F)C1=C2OCCC2=CC(F)=C1
C27H23F5N4O2
CC(C)(CC(O)(C=NC1=C2C=NN(C2=CC=C1)C1=CN=C(F)C=C1)C(F)(F)F)C1=C2OCCC2=CC(F)=C1
null
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-({[1-(6-fluoropyridin-3-yl)-1H-indazol-4-yl]imino}methyl)-4-methylpentan-2-ol
null
null
null
InChI=1S/C24H20F4N4O4/c1-4-6-14-7-5-8-18(32-23(33)31(2)29-30-32)16(14)12-35-19-10-9-15(11-17(19)24(26,27)28)22-21(25)20(34-3)13-36-22/h4-11,13H,12H2,1-3H3
BQQULEMEEURWFA-UHFFFAOYSA-N
COC1=COC(=C1F)C1=CC(=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H20F4N4O4
null
null
1-(2-{[4-(3-fluoro-4-methoxyfuran-2-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H24N6O3/c1-16(2)30-15-25-28-22(30)20-10-7-11-21(26-20)27-23(31)19-12-18(13-29(3)24(19)32)33-14-17-8-5-4-6-9-17/h4-13,15-16H,14H2,1-3H3,(H,26,27,31)
BQQUYYPQPLJFCI-UHFFFAOYSA-N
CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CC(=CN(C3=O)C)OCC4=CC=CC=C4
C24H24N6O3
CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=CC(=CN(C3=O)C)OCC4=CC=CC=C4
1-methyl-2-oxo-5-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyridine-3-carboxamide
5-(benzyloxy)-1-methyl-2-oxo-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1,2-dihydropyridine-3-carboxamide
null
null
null
InChI=1S/C46H87NO9/c1-9-37(5)27-17-13-23-33-53-43(49)41(44(50)54-34-24-14-18-28-38(6)10-2)47(31-21-22-32-48)42(45(51)55-35-25-15-19-29-39(7)11-3)46(52)56-36-26-16-20-30-40(8)12-4/h37-42,48H,9-36H2,1-8H3
BQQVSXBQIGIUKQ-UHFFFAOYSA-N
CCC(C)CCCCCOC(=O)C(N(CCCCO)C(C(=O)OCCCCCC(C)CC)C(=O)OCCCCCC(C)CC)C(=O)OCCCCCC(C)CC
C46H87NO9
null
null
1,3-bis(6-methyloctyl) 2-({1,3-bis[(6-methyloctyl)oxy]-1,3-dioxopropan-2-yl}(4-hydroxybutyl)amino)propanedioate
null
null
null
InChI=1S/C27H33F4NS2/c1-4-6-8-12-23(11-7-5-2)34-26(32-22-14-15-25(28)20(3)18-22)16-17-33-24-13-9-10-21(19-24)27(29,30)31/h9-10,13-19,23H,4-8,11-12H2,1-3H3/b17-16-,32-26?
BQQWYRKZORUGCU-CCVYGVEKSA-N
CCCCCC(CCCC)SC(\C=C/SC1=CC(=CC=C1)C(F)(F)F)=NC1=CC(C)=C(F)C=C1
C27H33F4NS2
null
null
(2Z)-1-(decan-5-ylsulfanyl)-N-(4-fluoro-3-methylphenyl)-3-{[3-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C17H15N3O4S/c1-8-6-20(7-9(2)24-8)17(23)11-5-10-14(21)12-13(19-4-3-18-12)15(22)16(10)25-11/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
BQQZYVKFGAWCJT-DTORHVGOSA-N
C[C@H]1CN(C[C@@H](C)O1)C(=O)C1=CC2=C(S1)C(=O)C1=NC=CN=C1C2=O
C17H15N3O4S
CC1CN(CC(O1)C)C(=O)C2=CC3=C(S2)C(=O)C4=NC=CN=C4C3=O
7-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]thieno[2,3-g]quinoxaline-5,9-dione
7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5H,9H-thieno[2,3-g]quinoxaline-5,9-dione
null
null
null
InChI=1S/C22H18FN5O3/c1-3-14-6-4-5-7-16(14)19-10-11-20(31-19)30-13-17-15(12-24)8-9-18(23)21(17)28-22(29)27(2)25-26-28/h4-11H,3,13H2,1-2H3
BQRARDVFCJCWNS-UHFFFAOYSA-N
CCC1=C(C=CC=C1)C1=CC=C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C#N)O1
C22H18FN5O3
null
null
2-({[5-(2-ethylphenyl)furan-2-yl]oxy}methyl)-4-fluoro-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C32H29NO2PS.BrH/c1-24-18-20-26(21-19-24)32-33-25(2)30(37-32)22-35-31(34)23-36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29;/h3-21H,22-23H2,1-2H3;1H/q+1;/p-1
BQRCVUYHKNEEOK-UHFFFAOYSA-M
[Br-].CC1=C(COC(=O)C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)SC(=N1)C1=CC=C(C)C=C1
C32H29BrNO2PS
null
null
(2-{[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy}-2-oxoethyl)triphenylphosphanium bromide
null
null
null
InChI=1S/C15H13F2NO/c1-11(19)18-14-9-7-13(8-10-14)15(16,17)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)
BQRGKIGYMWCEIA-UHFFFAOYSA-N
CC(=O)NC1=CC=C(C=C1)C(F)(F)C1=CC=CC=C1
C15H13F2NO
null
null
N-{4-[difluoro(phenyl)methyl]phenyl}acetamide
null
null
null
InChI=1S/C12H29N2OP/c1-6-13(7-2)11-16(15,10-5)12-14(8-3)9-4/h6-12H2,1-5H3
BQRGMTWEQXRSKD-UHFFFAOYSA-N
CCN(CC)C[P](=O)(CC)CN(CC)CC
C12H29N2OP
null
null
({[(diethylamino)methyl](ethyl)phosphoryl}methyl)diethylamine
null
null
null
InChI=1S/C19H13Br2NOSSe/c20-13-5-9-15(10-6-13)22-19(23)17-3-1-2-4-18(17)25-24-16-11-7-14(21)8-12-16/h1-12H,(H,22,23)
BQRJXQLAXRYSNT-UHFFFAOYSA-N
BrC1=CC=C(NC(=O)C2=C([Se]SC3=CC=C(Br)C=C3)C=CC=C2)C=C1
C19H13Br2NOSSe
null
null
N-(4-bromophenyl)-2-{[(4-bromophenyl)sulfanyl]selanyl}benzamide
null
null
null
InChI=1S/C25H22F4N6O2/c1-33(2)14-22(37)34(3)21-9-8-15(13-30-21)10-20(36)23-31-24(25(27,28)29)32-35(23)19-12-17-7-5-4-6-16(17)11-18(19)26/h4-9,11-13H,10,14H2,1-3H3
BQRMNOXEUOGJQD-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=NC=C(CC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2F)C(F)(F)F)C=C1
C25H22F4N6O2
CN(C)CC(=O)N(C)C1=NC=C(CC(=O)C2=NC(=NN2C2=CC3=C(C=CC=C3)C=C2F)C(F)(F)F)C=C1
null
2-(dimethylamino)-N-(5-{2-[1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-2-yl)-N-methylacetamide
null
null
null
InChI=1S/C15H17NO6/c1-5-7-16-12(8-11(19)6-2)13(21-9(3)17)14(15(16)20)22-10(4)18/h2,5,12-14H,1,7-8H2,3-4H3/t12?,13-,14+/m1/s1
BQRNBYDCLPBUIL-IUZLNWEFSA-N
CC(=O)O[C@@H]1C(CC(=O)C#C)N(CC=C)C(=O)[C@H]1OC(C)=O
C15H17NO6
CC(=O)OC1C(CC(=O)C#C)N(CC=C)C(=O)C1OC(C)=O
null
(3S,4R)-4-(acetyloxy)-2-oxo-5-(2-oxobut-3-yn-1-yl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl acetate
null
null
null
InChI=1S/C37H64N16O16S/c1-16(47-25(56)13-46-29(62)17(38)6-8-24(39)55)28(61)53-23(15-70)34(67)49-19(5-3-11-45-37(42)43)30(63)48-18(4-2-10-44-36(40)41)31(64)50-20(7-9-26(57)58)32(65)51-21(12-27(59)60)33(66)52-22(14-54)35(68)69/h16-23,54,70H,2-15,38H2,1H3,(H2,39,55)(H,46,62)(H,47,56)(H,48,63)(H,49,67)(H,50,64)(H,51,65)(H,...
BQRNPDJWYIDRKL-FTQGCKHGSA-N
C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C37H64N16O16S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-amino-4-carbamoylbutanamido]acetamido}propanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C28H28N6O3/c1-5-18-7-6-8-24(34-28(35)32(3)30-31-34)23(18)16-37-25-14-13-21(15-22(25)19-9-10-19)33-17(2)26(20-11-12-20)27(29-33)36-4/h1,6-8,13-15,19-20H,9-12,16H2,2-4H3
BQRQJSZAHACDTP-UHFFFAOYSA-N
COC1=NN(C(C)=C1C1CC1)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
C28H28N6O3
null
null
1-(2-{[2-cyclopropyl-4-(4-cyclopropyl-3-methoxy-5-methyl-1H-pyrazol-1-yl)phenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H17F3N4O2/c21-12-7-24-18(25-8-12)26-16(28)9-27-10-19(3-4-19)14-5-11(20(23)6-15(20)22)1-2-13(14)17(27)29/h1-2,5,7-8,15H,3-4,6,9-10H2,(H,24,25,26,28)/t15-,20-/m1/s1
BQRWCYDOERNUAE-FOIQADDNSA-N
C1CC12CN(C(=O)C3=C2C=C(C=C3)[C@@]4(C[C@H]4F)F)CC(=O)NC5=NC=C(C=N5)F
C20H17F3N4O2
C1CC12CN(C(=O)C3=C2C=C(C=C3)C4(CC4F)F)CC(=O)NC5=NC=C(C=N5)F
2-[6-[(1R,2R)-1,2-difluorocyclopropyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
2-{6'-[(1R,2R)-1,2-difluorocyclopropyl]-1'-oxo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinolin]-2'-yl}-N-(5-fluoropyrimidin-2-yl)acetamide
null
null
null
InChI=1S/C47H30BrN/c48-33-26-24-32(25-27-33)36-15-6-10-22-45(36)49(46-23-11-13-31-12-1-2-14-35(31)46)34-28-29-40-39-18-5-9-21-43(39)47(44(40)30-34)41-19-7-3-16-37(41)38-17-4-8-20-42(38)47/h1-30H
BQRYBNDZBGLXNO-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C1=C(C=CC=C1)N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=CC=CC2=C1C=CC=C2
C47H30BrN
null
null
N-{4'-bromo-[1,1'-biphenyl]-2-yl}-N-(naphthalen-1-yl)-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C12H14Cl4O2/c13-6-8-17-12(11(15)16,18-9-7-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2
BQSBKDAGKPKTDO-UHFFFAOYSA-N
ClCCOC(OCCCl)(C(Cl)Cl)C1=CC=CC=C1
C12H14Cl4O2
null
null
[2,2-dichloro-1,1-bis(2-chloroethoxy)ethyl]benzene
null
null
null
InChI=1S/C24H22F5N5/c1-23(2,3)11-5-6-16-7-9-18(19(26)12-16)22(24(28,29)34-15-30-14-31-34)32-33(4)21-10-8-17(25)13-20(21)27/h7-10,12-15H,11H2,1-4H3
BQSCGEIJDONOOW-UHFFFAOYSA-N
CN(N=C(C1=C(F)C=C(C=C1)C#CCC(C)(C)C)C(F)(F)N1C=NC=N1)C1=C(F)C=C(F)C=C1
C24H22F5N5
null
null
1-{2-[2-(2,4-difluorophenyl)-2-methylhydrazin-1-ylidene]-2-[4-(4,4-dimethylpent-1-yn-1-yl)-2-fluorophenyl]-1,1-difluoroethyl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C12H14OS/c1-9-4-3-5-10(2)11(9)14-12(8-13)6-7-12/h3-5,8H,6-7H2,1-2H3
BQSCZIUUNLRFKY-UHFFFAOYSA-N
CC1=CC=CC(C)=C1SC1(CC1)C=O
C12H14OS
null
null
1-[(2,6-dimethylphenyl)sulfanyl]cyclopropane-1-carbaldehyde
null
null
null
InChI=1S/C10H7N2O3P/c13-9-7-5-6-3-1-2-4-8(6)15-10(7)12-16(14)11-9/h1-5,14H,(H,11,13)
BQSDGGAFLNBADL-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C3C(=O)NP(N=C3O2)O
C10H7N2O3P
C1=CC=C2C(=C1)C=C3C(=O)NP(N=C3O2)O
2-hydroxy-3H-chromeno[2,3-d][1,3,2]diazaphosphinin-4-one
2-hydroxy-2H,3H,4H-chromeno[2,3-d][1,3,2]diazaphosphinin-4-one
null
null
null
InChI=1S/C17H16N4O5S/c1-9(2)8-20-11-6-4-3-5-10(11)14(22)13(16(20)24)15(23)19-17-18-7-12(27-17)21(25)26/h3-7,9,22H,8H2,1-2H3,(H,18,19,23)
BQSFEUOKRHXQLF-UHFFFAOYSA-N
CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=C(S3)[N+](=O)[O-])O
C17H16N4O5S
CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=C(S3)[N+](=O)[O-])O
4-hydroxy-1-(2-methylpropyl)-N-(5-nitro-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide
4-hydroxy-1-(2-methylpropyl)-N-(5-nitro-1,3-thiazol-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
null
null
null
InChI=1S/C20H20F2N2O6S/c1-5-24-18(25)15(16(17(23-24)27-4)30-20(26)28-10(2)3)13-9-31-14-7-6-11(8-12(13)14)29-19(21)22/h6-10,19H,5H2,1-4H3
BQSGOHNAYMPXGQ-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)OC(C)C)=C(C2=CSC3=CC=C(OC(F)F)C=C23)C1=O
C20H20F2N2O6S
null
null
5-[5-(difluoromethoxy)-1-benzothiophen-3-yl]-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C50H70N4O6/c1-28(2)38-34(55)26-50(54-43(59)53-46(7,8)42-51-27-33(52-42)29-15-13-12-14-16-29)24-23-48(10)30(39(38)50)17-18-36-47(9)21-20-37(45(5,6)35(47)19-22-49(36,48)11)60-41(58)32-25-31(40(56)57)44(32,3)4/h12-16,27-28,30-32,35-37H,17-26H2,1-11H3,(H,51,52)(H,56,57)(H2,53,54,59)/t30-,31+,32-,35+,36-,37+,47+,48...
BQSKAEVWNQURJQ-SOYZZPISSA-N
[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(O)=O)C5(C)C)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C(C)C)=C21)NC(=O)NC(C)(C)C1=NC=C(N1)C1=CC=CC=C1
C50H70N4O6
CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)NC(=O)NC(C)(C)C6=NC=C(N6)C7=CC=CC=C7)C)C)(C)C)OC(=O)C8CC(C8(C)C)C(=O)O)C
(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-[2-(5-phenyl-1H-imidazol-2-yl)propan-2-ylcarbamoylamino]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
(1R,3S)-3-({[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-3a-({[2-(5-phenyl-1H-imidazol-2-yl)propan-2-yl]carbamoyl}amino)-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13H,13aH-cyclopenta[a]chrysen-9-yl]oxy}carbonyl)-2,2-dimethylcyclobutane-1-carboxylic acid
null
null
null
InChI=1S/C19H18N2O3.C5H12NO4P/c1-12(22)11-24-18-13(2)20-21(3)19(23)17(18)16-10-6-8-14-7-4-5-9-15(14)16;1-11(9,10)3-2-4(6)5(7)8/h4-10H,11H2,1-3H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
BQSLDZHLIZZQTM-UHFFFAOYSA-N
C[P](O)(=O)CCC(N)C(O)=O.CN1N=C(C)C(OCC(C)=O)=C(C1=O)C1=CC=CC2=C1C=CC=C2
C24H30N3O7P
null
null
2,6-dimethyl-4-(naphthalen-1-yl)-5-(2-oxopropoxy)-2,3-dihydropyridazin-3-one; 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
null
null
null
InChI=1S/C24H18ClF3N4O2S/c1-34-22(33)20(14-18-4-2-3-13-29-18)35-23-31-30-21(32(23)19-11-9-17(25)10-12-19)15-5-7-16(8-6-15)24(26,27)28/h2-13,20H,14H2,1H3
BQSLXRSCFHIGGF-UHFFFAOYSA-N
COC(=O)C(CC1=CC=CC=N1)SC1=NN=C(N1C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C(F)(F)F
C24H18ClF3N4O2S
null
null
methyl 2-{[4-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-3-(pyridin-2-yl)propanoate
null
null
null
InChI=1S/C16H21NO2/c1-13(2)17(15(18)19-16(3,4)5)12-11-14-9-7-6-8-10-14/h6-10,13H,1-5H3
BQSMCFITCFKJGS-UHFFFAOYSA-N
CC(C)N(C#CC1=CC=CC=C1)C(=O)OC(C)(C)C
C16H21NO2
null
null
tert-butyl N-(2-phenylethynyl)-N-(propan-2-yl)carbamate
null
null
null
InChI=1S/C24H16F4N4S/c1-31(21-11-8-18(25)15-20(21)26)30-23(24(27,28)32-14-13-29-16-32)22-12-10-19(33-22)9-7-17-5-3-2-4-6-17/h2-6,8,10-16H,1H3
BQSPBBOWUPCRFI-UHFFFAOYSA-N
CN(N=C(C1=CC=C(S1)C#CC1=CC=CC=C1)C(F)(F)N1C=CN=C1)C1=C(F)C=C(F)C=C1
C24H16F4N4S
null
null
1-{2-[2-(2,4-difluorophenyl)-2-methylhydrazin-1-ylidene]-1,1-difluoro-2-[5-(2-phenylethynyl)thiophen-2-yl]ethyl}-1H-imidazole
null
null
null
InChI=1S/C3H7F.Li/c1-2-3-4;/h2-3H2,1H3;/q;+1
BQSQSLYOJIUBQL-UHFFFAOYSA-N
[Li+][F]CCC
C3H7FLi
null
null
(propyl-λ²-fluoranyl)lithiumylium
null
null
null
InChI=1S/C20H16F5N7O3/c1-11-8-12(31-17(20(23,24)25)26-10-27-31)6-7-15(11)34-9-13-14(32-19(33)30(2)28-29-32)4-3-5-16(13)35-18(21)22/h3-8,10,18H,9H2,1-2H3
BQSQWRFPKBDMEQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)N2N=CN=C2C(F)(F)F)C(OC(F)F)=CC=C1
C20H16F5N7O3
null
null
1-[3-(difluoromethoxy)-2-({2-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H25N3O3/c1-20-8-12-23(13-9-20)26(27-18-21-10-14-24(15-11-21)29(31)32)16-5-17-28(25(26)30)19-22-6-3-2-4-7-22/h2-15,17,27H,16,18-19H2,1H3/t26-/m0/s1
BQSYILIZQNTCEF-SANMLTNESA-N
CC1=CC=C(C=C1)[C@]1(CC=CN(CC2=CC=CC=C2)C1=O)NCC1=CC=C(C=C1)[N](=O)=O
C26H25N3O3
null
null
(3S)-1-benzyl-3-(4-methylphenyl)-3-{[(4-nitrophenyl)methyl]amino}-1,2,3,4-tetrahydropyridin-2-one
null
null
null
InChI=1S/C38H49FN2O6/c1-9-12-27(13-10-2)41(28-15-11-14-24(3)20-28)37(44)38(4,5)40-23-29(25-16-19-32(46-7)33(22-25)47-8)34(36(42)43)35(40)26-17-18-31(45-6)30(39)21-26/h11,14-22,27,29,34-35H,9-10,12-13,23H2,1-8H3,(H,42,43)/t29-,34-,35+/m1/s1
BQTADBBDXBLOIB-ZAMZPHDNSA-N
CCCC(CCC)N(C(=O)C(C)(C)N1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(OC)C=C1)C(O)=O)C1=CC(OC)=C(OC)C=C1)C1=CC(C)=CC=C1
C38H49FN2O6
null
null
(2R,3R,4S)-4-(3,4-dimethoxyphenyl)-2-(3-fluoro-4-methoxyphenyl)-1-{1-[(heptan-4-yl)(3-methylphenyl)carbamoyl]-1-methylethyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C24H20Cl2F3N5O2S/c1-4-13-8-9-17(25)22(30-13)14-10-16(24(27,28)29)21(11-18(14)26)37-12-15-19(6-5-7-20(15)36-3)34-23(35)33(2)31-32-34/h5-11H,4,12H2,1-3H3
BQTBWFZXSMXXKD-UHFFFAOYSA-N
CCC1=NC(=C(Cl)C=C1)C1=CC(=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F
C24H20Cl2F3N5O2S
null
null
1-[2-({[5-chloro-4-(3-chloro-6-ethylpyridin-2-yl)-2-(trifluoromethyl)phenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H30N6OS/c1-19-34-28(29(39-19)22-7-4-8-23(17-22)30-35-31(32)37-36-30)27(38)16-20-12-14-21(15-13-20)26-11-3-2-6-24(26)18-33-25-9-5-10-25/h2-4,6-8,11-15,17,25,33H,5,9-10,16,18H2,1H3,(H3,32,35,36,37)
BQTDLENBTTWGKL-UHFFFAOYSA-N
CC1=NC(C(=O)CC2=CC=C(C=C2)C2=C(CNC3CCC3)C=CC=C2)=C(S1)C1=CC(=CC=C1)C1=NN=C(N)N1
C31H30N6OS
null
null
1-{5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-methyl-1,3-thiazol-4-yl}-2-{2'-[(cyclobutylamino)methyl]-[1,1'-biphenyl]-4-yl}ethan-1-one
null
null
null
InChI=1S/C21H18F3N7O3/c22-21(23,24)12-5-13(7-25-6-12)30-8-14(32)31(18(30)33)19-1-3-20(9-19,4-2-19)34-17-15-16(27-10-26-15)28-11-29-17/h5-7,10-11H,1-4,8-9H2,(H,26,27,28,29)
BQTFFFWVUAMDMZ-UHFFFAOYSA-N
C1CC2(CCC1(C2)N3C(=O)CN(C3=O)C4=CN=CC(=C4)C(F)(F)F)OC5=NC=NC6=C5NC=N6
C21H18F3N7O3
C1CC2(CCC1(C2)N3C(=O)CN(C3=O)C4=CN=CC(=C4)C(F)(F)F)OC5=NC=NC6=C5NC=N6
3-[4-(7H-purin-6-yloxy)-1-bicyclo[2.2.1]heptanyl]-1-[5-(trifluoromethyl)pyridin-3-yl]imidazolidine-2,4-dione
3-[4-(7H-purin-6-yloxy)bicyclo[2.2.1]heptan-1-yl]-1-[5-(trifluoromethyl)pyridin-3-yl]imidazolidine-2,4-dione
null
null
null
InChI=1S/C33H29ClSi/c34-32(27-16-6-1-7-17-27)26-33(28-18-8-2-9-19-28)35(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-33H,26H2/t32-,33-/m1/s1
BQTFXXJNGJYHSQ-NUVGPLMRSA-N
Cl[C@H](C[C@H](C1=CC=CC=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C33H29ClSi
ClC(CC(C1=CC=CC=C1)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
[(1R,3R)-3-chloro-1,3-diphenylpropyl]-triphenylsilane
[(1R,3R)-3-chloro-1,3-diphenylpropyl]triphenylsilane
{"alternativeParents":["CHEMONTID:0003196","CHEMONTID:0002279","CHEMONTID:0003998","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003195","CHEMONTID:0001026"],"directParent":"CHEMONTID:0003467","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen...
null
null
InChI=1S/C17H21F3N4O2S/c1-22-15(17(18,19)20)11-12(21-22)13-3-4-14(27-13)16(25)24-7-5-23(6-8-24)9-10-26-2/h3-4,11H,5-10H2,1-2H3
BQTGERNLELSBCT-UHFFFAOYSA-N
CN1C(=CC(=N1)C2=CC=C(S2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F
C17H21F3N4O2S
CN1C(=CC(=N1)C2=CC=C(S2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
1-(2-methoxyethyl)-4-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-carbonyl}piperazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0003357","CHEMONTID:0003481","CHEMONTID:0001664","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"sg":1,"ep":2,"us":6}
null
InChI=1S/C19H23ClO3S/c1-2-13-5-3-7-15(20)18(13)19-16(21)10-12(11-17(19)22)9-14-6-4-8-24(14)23/h3,5,7,12,14,21H,2,4,6,8-11H2,1H3
BQTHBUWJARHTBG-UHFFFAOYSA-N
CCC1=C(C(Cl)=CC=C1)C1=C(O)CC(CC2CCC[S]2=O)CC1=O
C19H23ClO3S
null
null
2-{[4-(2-chloro-6-ethylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]methyl}-1λ⁴-thiolan-1-one
null
null
null
InChI=1S/C21H19N7O3S2/c1-4-13-6-5-7-17(28-21(29)27(2)25-26-28)15(13)11-31-20-24-16(12-32-20)18-14(10-22)8-9-23-19(18)33(3)30/h5-9,12H,4,11H2,1-3H3
BQTHNTZQJCKUGL-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(N=CC=C1C#N)[S](C)=O
C21H19N7O3S2
null
null
3-(2-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-2-methanesulfinylpyridine-4-carbonitrile
null
null
null
InChI=1S/C29H28FN9O/c1-3-25(40)34-21-8-6-10-24(26(21)30)39-23-9-5-4-7-20(23)36-29(39)27-28(31)32-16-22(35-27)18-15-33-38(17-18)19-11-13-37(2)14-12-19/h3-10,15-17,19H,1,11-14H2,2H3,(H2,31,32)(H,34,40)
BQTKEKJEPAKLCF-UHFFFAOYSA-N
CN1CCC(CC1)N2C=C(C=N2)C3=CN=C(C(=N3)C4=NC5=CC=CC=C5N4C6=CC=CC(=C6F)NC(=O)C=C)N
C29H28FN9O
C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)c1F
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-fluorophenyl]prop-2-enamide
N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]prop-2-enamide
null
null
null
InChI=1S/C25H21F4N9O/c1-14-11-22(37(34-14)21-12-15(26)7-9-19(21)30-2)23(39)32-16-8-10-18(31-13-16)17-5-3-4-6-20(17)38-35-24(33-36-38)25(27,28)29/h3-10,12-13,22,30H,11H2,1-2H3,(H,32,39)
BQTLVEPAKCAKNC-UHFFFAOYSA-N
CNC1=C(C=C(F)C=C1)N1N=C(C)CC1C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)N1N=NC(=N1)C(F)(F)F
C25H21F4N9O
CNC1=C(C=C(F)C=C1)N1N=C(C)CC1C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)N1N=NC(=N1)C(F)(F)F
null
1-[5-fluoro-2-(methylamino)phenyl]-3-methyl-N-(6-{2-[5-(trifluoromethyl)-2H-1,2,3,4-tetrazol-2-yl]phenyl}pyridin-3-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H24N2O4/c1-13-5-4-8-20(2)11-18-17(10-16(13)20)21(19(24)27-18)12-22(21)14-6-3-7-15(9-14)23(25)26/h3,6-7,9,16-18H,1,4-5,8,10-12H2,2H3/t16-,17-,18+,20+,21-,22?/m0/s1
BQTPNNLXTQABJT-XYVZHRIHSA-N
[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])[C@@]1(CN1C1=CC(=CC=C1)[N](=O)=O)C(=O)O2
C21H24N2O4
[H]C12CC3(C)CCCC(=C)C3([H])CC1([H])C1(CN1C1=CC(=CC=C1)N(=O)=O)C(=O)O2
null
(2R,3'aR,4'aS,8'aR,9'aR)-8'a-methyl-5'-methylidene-1-(3-nitrophenyl)-decahydro-2'H-spiro[aziridine-2,3'-naphtho[2,3-b]furan]-2'-one
null
null
null
InChI=1S/C20H14Cl2N4/c1-11-8-13(22)10-18(24-11)20-25-17-7-6-12(21)9-15(17)19(26-20)14-4-2-3-5-16(14)23/h2-10H,23H2,1H3
BQTREKXJFIRSRT-UHFFFAOYSA-N
CC1=NC(=CC(Cl)=C1)C1=NC2=C(C=C(Cl)C=C2)C(=N1)C1=C(N)C=CC=C1
C20H14Cl2N4
null
null
2-[6-chloro-2-(4-chloro-6-methylpyridin-2-yl)quinazolin-4-yl]aniline
null
null
null
InChI=1S/C20H21N5O/c1-2-4-17-14(3-1)15(8-22-17)19-23-18-9-21-7-16(18)20(24-19)25-10-12-5-6-13(11-25)26-12/h1-4,8,12-13,21-22H,5-7,9-11H2
BQTXRKHKEFJOBZ-UHFFFAOYSA-N
C1CC2CN(CC1O2)C1=C2CNCC2=NC(=N1)C1=CNC2=CC=CC=C12
C20H21N5O
C1CC2CN(CC1O2)C1=C2CNCC2=NC(=N1)C1=CNC2=CC=CC=C12
null
3-(4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)-1H-indole
null
null
null
InChI=1S/C19H19F3N4S/c1-12(2)16(13-8-4-5-9-14(13)19(20,21)22)27-18-25-24-17(26(18)3)15-10-6-7-11-23-15/h4-12,16H,1-3H3
BQTYBQVPOWJJIG-UHFFFAOYSA-N
CC(C)C(SC1=NN=C(N1C)C1=CC=CC=N1)C1=C(C=CC=C1)C(F)(F)F
C19H19F3N4S
null
null
2-[4-methyl-5-({2-methyl-1-[2-(trifluoromethyl)phenyl]propyl}sulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
null
null
null
InChI=1S/C33H40N4O4/c1-24(30-28(38)22-36(32(30)40)26-16-10-8-11-17-26)34-20-14-6-4-3-5-7-15-21-35-25(2)31-29(39)23-37(33(31)41)27-18-12-9-13-19-27/h8-13,16-19,30-31H,3-7,14-15,20-23H2,1-2H3
BQUFEGHAJIXIGS-UHFFFAOYSA-N
CC(=NCCCCCCCCCN=C(C)C1C(=O)CN(C1=O)C1=CC=CC=C1)C1C(=O)CN(C1=O)C1=CC=CC=C1
C33H40N4O4
CC(=NCCCCCCCCCN=C(C)C1C(=O)CN(C1=O)C1=CC=CC=C1)C1C(=O)CN(C1=O)C1=CC=CC=C1
null
3-{1-[(9-{[1-(2,4-dioxo-1-phenylpyrrolidin-3-yl)ethylidene]amino}nonyl)imino]ethyl}-1-phenylpyrrolidine-2,4-dione
null
null
null
InChI=1S/C34H46N4O6/c1-24-19-34(20-25-13-9-7-10-14-25)23-37(17-18-38(34)28(24)39)29(40)27(22-43-21-26-15-11-8-12-16-26)35-30(41)33(5,6)36-31(42)44-32(2,3)4/h7-16,24,27H,17-23H2,1-6H3,(H,35,41)(H,36,42)/t24?,27-,34?/m1/s1
BQUKZJAZKXPICY-MTABRHERSA-N
CC1CC2(CC3=CC=CC=C3)CN(CCN2C1=O)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
C34H46N4O6
CC1CC2(CC3=CC=CC=C3)CN(CCN2C1=O)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
null
tert-butyl N-(1-{[(2R)-1-{8a-benzyl-7-methyl-6-oxo-octahydropyrrolo[1,2-a]pyrazin-2-yl}-3-(benzyloxy)-1-oxopropan-2-yl]carbamoyl}-1-methylethyl)carbamate
null
null
null
InChI=1S/C30H36N4O5/c1-2-3-4-7-16-34-19-26(25(30(37)33-38)14-15-28(34)35)29(36)32-23-10-12-24(13-11-23)39-20-21-17-22-8-5-6-9-27(22)31-18-21/h5-6,8-13,17-18,25-26,38H,2-4,7,14-16,19-20H2,1H3,(H,32,36)(H,33,37)/t25-,26-/m0/s1
BQUMVIUDJWBUMI-UIOOFZCWSA-N
CCCCCCN1C[C@@H]([C@H](CCC1=O)C(=O)NO)C(=O)NC1=CC=C(OCC2=CC3=C(C=CC=C3)N=C2)C=C1
C30H36N4O5
null
null
(3R,4S)-1-hexyl-N4-hydroxy-7-oxo-N3-{4-[(quinolin-3-yl)methoxy]phenyl}azepane-3,4-dicarboxamide
null
null
null
InChI=1S/Ba.4Cl.2H2O.2O.U/h;;;;;2*1H2;;;/q+2;4*-1;;;;;+2
BQUURAOWMCGEKR-UHFFFAOYSA-N
O.O.[Cl-][U++]([Cl-])([Cl-])([Cl-])(=O)=O.[Ba++]
BaCl4H4O4U
null
null
null
null
null
null
InChI=1S/C19H15BrClNO2/c1-11(20)15-6-14(21)7-16-17(23)8-18(24-19(15)16)22-9-12-4-2-3-5-13(12)10-22/h2-8,11H,9-10H2,1H3
BQUUXAWYLSGREK-UHFFFAOYSA-N
CC(C1=CC(=CC2=C1OC(=CC2=O)N3CC4=CC=CC=C4C3)Cl)Br
C19H15BrClNO2
CC(C1=CC(=CC2=C1OC(=CC2=O)N3CC4=CC=CC=C4C3)Cl)Br
8-(1-bromoethyl)-6-chloro-2-(1,3-dihydroisoindol-2-yl)chromen-4-one
8-(1-bromoethyl)-6-chloro-2-(2,3-dihydro-1H-isoindol-2-yl)-4H-chromen-4-one
null
null
null
InChI=1S/C13H8ClIN6O3S/c1-25(22,23)8-2-3-16-9(10-12(14)21-20-6-19-10)11(8)24-13-17-4-7(15)5-18-13/h2-6H,1H3
BQUWNWXRPUPUPQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC=NC(=C1OC1=NC=C(I)C=N1)C1=NC=NN=C1Cl
C13H8ClIN6O3S
null
null
6-chloro-5-{3-[(5-iodopyrimidin-2-yl)oxy]-4-methanesulfonylpyridin-2-yl}-1,2,4-triazine
null
null
null
InChI=1S/C59H100N14O24/c1-13-28(10)45(57(94)67-35(21-42(82)83)51(88)63-31(14-16-40(78)79)48(85)65-33(18-24(2)3)50(87)62-29(11)47(84)68-36(59(96)97)20-39(60)77)72-54(91)38(23-75)69-53(90)37(22-74)70-56(93)44(27(8)9)71-52(89)34(19-25(4)5)66-58(95)46(30(12)76)73-49(86)32(15-17-41(80)81)64-55(92)43(61)26(6)7/h24-38,43-46,7...
BQUXAQCGMLSFNT-SOYSSURQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O
C59H100N14O24
null
null
(4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-carboxypropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-...
null
null
null
InChI=1S/C24H39NO6/c1-16-12-17-15-25(20(29)31-21(2,3)4)24(13-16,30-17)11-10-23(6)18(26)8-7-9-22(23,5)14-19(27)28/h16-17H,7-15H2,1-6H3,(H,27,28)/t16-,17-,22-,23-,24+/m1/s1
BQUYIRIWMCBLEA-CMDJXCLXSA-N
C[C@@H]1C[C@@H]2CN([C@](C1)(O2)CC[C@@]3(C(=O)CCC[C@]3(C)CC(=O)O)C)C(=O)OC(C)(C)C
C24H39NO6
CC1CC2CN(C(C1)(O2)CCC3(C(=O)CCCC3(C)CC(=O)O)C)C(=O)OC(C)(C)C
2-[(1R,2S)-1,2-dimethyl-2-[2-[(1R,3R,5S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-6-azabicyclo[3.2.1]octan-5-yl]ethyl]-3-oxocyclohexyl]acetic acid
2-[(1R,2S)-2-{2-[(1R,3R,5S)-6-[(tert-butoxy)carbonyl]-3-methyl-8-oxa-6-azabicyclo[3.2.1]octan-5-yl]ethyl}-1,2-dimethyl-3-oxocyclohexyl]acetic acid
{"alternativeParents":["CHEMONTID:0002012","CHEMONTID:0000108","CHEMONTID:0001162","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000307","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C18H16N4OS/c1-22-17(13-7-9-16(23-2)10-8-13)20-21-18(22)24-12-15-6-4-3-5-14(15)11-19/h3-10H,12H2,1-2H3
BQUZKIWZJRDASL-UHFFFAOYSA-N
CN1C(=NN=C1SCC2=CC=CC=C2C#N)C3=CC=C(C=C3)OC
C18H16N4OS
CN1C(=NN=C1SCC2=CC=CC=C2C#N)C3=CC=C(C=C3)OC
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
2-({[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0001530","CHEMONTID:0000138","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003314","intermediateNodes":["CHEMONTID:0002183"]...
null
null
InChI=1S/C14H17N3O4/c1-15(2)10-7-5-9(6-8-10)14(21)11(18)16(3)13(20)17(4)12(14)19/h5-8,21H,1-4H3
BQVDFWRPYZLDDG-UHFFFAOYSA-N
CN(C)C1=CC=C(C=C1)C1(O)C(=O)N(C)C(=O)N(C)C1=O
C14H17N3O4
null
null
5-[4-(dimethylamino)phenyl]-5-hydroxy-1,3-dimethyl-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C25H28FN3O/c1-17-7-6-8-18(2)24(17)25-21(15-28-13-11-20(12-14-28)19(3)30)16-29(27-25)23-10-5-4-9-22(23)26/h4-10,16,20H,11-15H2,1-3H3
BQVHQVONVDQBGV-UHFFFAOYSA-N
CC(=O)C1CCN(CC2=CN(N=C2C2=C(C)C=CC=C2C)C2=C(F)C=CC=C2)CC1
C25H28FN3O
null
null
1-(1-{[3-(2,6-dimethylphenyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethan-1-one
null
null
null