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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/C22H21F4N5O2/c1-33-13-8-14(20(27)32)19-15(9-13)21(29-11-28-19)30-18(10-31-5-2-6-31)12-3-4-17(23)16(7-12)22(24,25)26/h3-4,7-9,11,18H,2,5-6,10H2,1H3,(H2,27,32)(H,28,29,30)/t18-/m1/s1
BOSYNKHHFDYVCA-GOSISDBHSA-N
COC1=CC2=C(C(=C1)C(=O)N)N=CN=C2N[C@H](CN3CCC3)C4=CC(=C(C=C4)F)C(F)(F)F
C22H21F4N5O2
COC1=CC2=C(C(=C1)C(=O)N)N=CN=C2NC(CN3CCC3)C4=CC(=C(C=C4)F)C(F)(F)F
4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-6-methoxyquinazoline-8-carboxamide
4-{[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino}-6-methoxyquinazoline-8-carboxamide
null
{"in":1,"jp":2,"wo":1,"ep":2,"ca":1,"us":2}
null
InChI=1S/C10H11Cl2N3/c11-9-2-8(4-14-10(9)12)15-5-6-1-7(15)3-13-6/h2,4,6-7,13H,1,3,5H2/t6-,7-/m0/s1
BOSZMFMAQZTFGS-BQBZGAKWSA-N
C1[C@H]2CN[C@@H]1CN2C3=CC(=C(N=C3)Cl)Cl
C10H11Cl2N3
C1C2CNC1CN2C3=CC(=C(N=C3)Cl)Cl
(1S,4S)-2-(5,6-dichloropyridin-3-yl)-2,5-diazabicyclo[2.2.1]heptane
(1S,4S)-2-(5,6-dichloropyridin-3-yl)-2,5-diazabicyclo[2.2.1]heptane
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003971","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0000218","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001976","intermediateNodes":[...
{"ca":1,"de":1,"ep":3,"no":1,"us":2}
null
InChI=1S/C16H17NO2/c18-16(11-14-7-3-1-4-8-14)13-19-17-12-15-9-5-2-6-10-15/h1-10,12,16,18H,11,13H2
BOSZSTPPJHDOIO-UHFFFAOYSA-N
OC(CON=CC1=CC=CC=C1)CC1=CC=CC=C1
C16H17NO2
OC(CON=CC1=CC=CC=C1)CC1=CC=CC=C1
null
1-phenyl-3-{[(phenylmethylidene)amino]oxy}propan-2-ol
null
null
null
InChI=1S/C20H19ClN2O2/c21-15-10-13(23-9-1-8-22-23)6-7-14(15)18-19(24)16-11-2-3-12(5-4-11)17(16)20(18)25/h1,6-12,16-17,24H,2-5H2/t11?,12?,16-,17+/m0/s1
BOTGZBLPQWSNDI-PVYSCYDPSA-N
[H][C@]12C3CCC(CC3)[C@@]1([H])C(=O)C(=C2O)C1=C(Cl)C=C(C=C1)N1C=CC=N1
C20H19ClN2O2
null
null
(2R,6S)-4-[2-chloro-4-(1H-pyrazol-1-yl)phenyl]-5-hydroxytricyclo[5.2.2.0²,⁶]undec-4-en-3-one
null
null
null
InChI=1S/C24H17F7N4O3/c1-13-11-14(15-5-3-8-20(21(15)25)38-24(29,30)31)9-10-19(13)37-12-16-17(23(26,27)28)6-4-7-18(16)35-22(36)34(2)32-33-35/h3-11H,12H2,1-2H3
BOTMEOTVNLVLNH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(F)C(OC(F)(F)F)=CC=C2)C(=CC=C1)C(F)(F)F
C24H17F7N4O3
null
null
1-[2-({[2'-fluoro-3-methyl-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H20N2O4S2/c29-34(30,28-18-19-16-17-27-24-9-5-4-8-23(19)24)26-15-14-25(32-26)33-22-12-10-21(11-13-22)31-20-6-2-1-3-7-20/h1-17,28H,18H2
BOTNRZWGYLHWAE-UHFFFAOYSA-N
O=[S](=O)(NCC1=CC=NC2=C1C=CC=C2)C1=CC=C(O1)SC1=CC=C(OC2=CC=CC=C2)C=C1
C26H20N2O4S2
null
null
5-[(4-phenoxyphenyl)sulfanyl]-N-[(quinolin-4-yl)methyl]furan-2-sulfonamide
null
null
null
InChI=1S/C10H11Cl2NO2S/c1-16(14,15)13-3-2-7-4-9(11)10(12)5-8(7)6-13/h4-5H,2-3,6H2,1H3
BOTNZGBUQAIREP-UHFFFAOYSA-N
C[S](=O)(=O)N1CCC2=CC(Cl)=C(Cl)C=C2C1
C10H11Cl2NO2S
CS(=O)(=O)N1CCC2=CC(=C(C=C2C1)Cl)Cl
6,7-dichloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
6,7-dichloro-2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Tetrahydroisoquinoline","Aryl chloride","Aryl halide","O...
{"jp":2,"wo":1,"cn":1,"ep":2,"ca":2,"us":2}
null
InChI=1S/C23H22F2N2O2/c1-15-13-27-14-19(16-9-11-26-12-10-16)20(15)22(23(24,25)29-22)17-5-7-18(8-6-17)28-21(2,3)4/h5-14H,1-4H3
BOTOAQJLVQBLPF-UHFFFAOYSA-N
CC1=C(C(=CN=C1)C1=CC=NC=C1)C1(OC1(F)F)C1=CC=C(OC(C)(C)C)C=C1
C23H22F2N2O2
CC1=C(C(=CN=C1)C1=CC=NC=C1)C1(OC1(F)F)C1=CC=C(OC(C)(C)C)C=C1
null
4-{2-[4-(tert-butoxy)phenyl]-3,3-difluorooxiran-2-yl}-5-methyl-3,4'-bipyridine
null
null
null
InChI=1S/C24H22Cl2N4OS/c1-32-21-13-20(29-12-4-5-17(29)14-31)27-24-22(15-8-10-16(25)11-9-15)23(28-30(21)24)18-6-2-3-7-19(18)26/h2-3,6-11,13,17,31H,4-5,12,14H2,1H3/t17-/m0/s1
BOTSLRWDCRFTMT-KRWDZBQOSA-N
CSC1=CC(=NC2=C(C(=NN12)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)N5CCC[C@H]5CO
C24H22Cl2N4OS
CSC1=CC(=NC2=C(C(=NN12)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)N5CCCC5CO
[(2S)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
[(2S)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(methylsulfanyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
null
null
null
InChI=1S/C20H14F3N5O/c21-20(22,23)14-6-7-15(25-10-14)11-26-19(29)17-4-1-5-18-27-16(12-28(17)18)13-3-2-8-24-9-13/h1-10,12H,11H2,(H,26,29)
BOTVHYFJIMKMQZ-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(CNC(=O)C2=CC=CC3=NC(=CN23)C2=CN=CC=C2)N=C1
C20H14F3N5O
null
null
2-(pyridin-3-yl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}imidazo[1,2-a]pyridine-5-carboxamide
null
null
null
InChI=1S/C21H21N7O3S/c1-4-14-7-5-8-15(11-14)32-20-23-13-22-19(24-20)31-12-16-17(9-6-10-18(16)30-3)28-21(29)27(2)25-26-28/h5-11,13H,4,12H2,1-3H3
BOTYDKRFRQUBQT-UHFFFAOYSA-N
CCC1=CC=CC(SC2=NC(OCC3=C(C=CC=C3OC)N3N=NN(C)C3=O)=NC=N2)=C1
C21H21N7O3S
null
null
1-{2-[({4-[(3-ethylphenyl)sulfanyl]-1,3,5-triazin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H23NO4Se/c1-4-14-12(2)22(15-8-6-5-7-13(15)11-25)30-23(14)18-20(26)17-16-9-10-24(28-3,29-16)19(17)21(18)27/h5-8,16-17,19,27H,4,9-10H2,1-3H3
BOTZSBBSROIEGN-UHFFFAOYSA-N
CCC1=C([Se]C(=C1C)C1=C(C=CC=C1)C#N)C1=C(O)C2C(C3CCC2(OC)O3)C1=O
C24H23NO4Se
null
null
2-(4-ethyl-5-{3-hydroxy-1-methoxy-5-oxo-10-oxatricyclo[5.2.1.0²,⁶]dec-3-en-4-yl}-3-methylselenophen-2-yl)benzonitrile
null
null
null
InChI=1S/C33H60F3N3O5/c1-10-16-19-22-30(13-4,26(41)38-32(15-6,24-21-18-12-3)28(43)44-29(7,8)9)37-25(40)31(14-5,23-20-17-11-2)39-27(42)33(34,35)36/h10-24H2,1-9H3,(H,37,40)(H,38,41)(H,39,42)/t30-,31-,32-/m0/s1
BOUBRISMOJQYMS-CPCREDONSA-N
CCCCC[C@](CC)(NC(=O)C(F)(F)F)C(=O)N[C@@](CC)(CCCCC)C(=O)N[C@@](CC)(CCCCC)C(=O)OC(C)(C)C
C33H60F3N3O5
null
null
tert-butyl (2S)-2-ethyl-2-[(2S)-2-ethyl-2-[(2S)-2-ethyl-2-(2,2,2-trifluoroacetamido)heptanamido]heptanamido]heptanoate
null
null
null
InChI=1S/C43H56N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-45-40(46)34-25-23-24-33-38(34)35(41(45)47)31-32-28-29-43(48-39(32)33)42(2,3)36-26-20-21-27-37(36)44(43)4/h20-21,23-29,31H,5-19,22,30H2,1-4H3
BOUHABWEWDEAJB-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCN1C(=O)C2=CC3=C(OC4(C=C3)N(C)C3=CC=CC=C3C4(C)C)C3=CC=CC(C1=O)=C23
C43H56N2O3
null
null
1,3,3-trimethyl-11'-octadecyl-1,3-dihydro-3'-oxa-11'-azaspiro[indole-2,4'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-1'(16'),2'(7'),5',8',13'(17'),14'-hexaene-10',12'-dione
null
null
null
InChI=1S/C29H32ClF5N4O9S/c1-43-5-6-44-7-8-45-9-10-46-11-12-47-26(41)3-2-4-48-27-23(13-18(31)17-37-27)49-22-15-21(20(32)14-19(22)30)38-25(40)16-24(29(33,34)35)39(36)28(38)42/h13-17H,2-12,36H2,1H3
BOUIEAGBTADHJT-UHFFFAOYSA-N
COCCOCCOCCOCCOC(=O)CCCOC1=C(SC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(N)C2=O)C(F)(F)F)C=C(F)C=N1
C29H32ClF5N4O9S
null
null
2,5,8,11-tetraoxatridecan-13-yl 4-{[3-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-5-fluoropyridin-2-yl]oxy}butanoate
null
null
null
InChI=1S/C32H24F4N6/c33-22-11-14-28-24(15-22)27(16-23-25(34)12-13-26(35)31(23)36)41-42(28)32-39-29(37-18-20-7-3-1-4-8-20)17-30(40-32)38-19-21-9-5-2-6-10-21/h1-15,17H,16,18-19H2,(H2,37,38,39,40)
BOUJVQIYYOJQBM-UHFFFAOYSA-N
FC1=CC=C2N(N=C(CC3=C(F)C(F)=CC=C3F)C2=C1)C1=NC(NCC2=CC=CC=C2)=CC(NCC2=CC=CC=C2)=N1
C32H24F4N6
null
null
N4,N6-dibenzyl-2-{5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]-1H-indazol-1-yl}pyrimidine-4,6-diamine
null
null
null
InChI=1S/C24H24F5NS2/c1-15-6-3-4-9-21(15)32-22(30-19-8-5-7-18(25)23(19)26)12-13-31-20-11-10-17(14-16(20)2)24(27,28)29/h5,7-8,10-15,21H,3-4,6,9H2,1-2H3/b13-12+,30-22?
BOUKLOULMXCLRO-ZFXVZBQKSA-N
CC1CCCCC1SC(\C=C\SC1=C(C)C=C(C=C1)C(F)(F)F)=NC1=C(F)C(F)=CC=C1
C24H24F5NS2
null
null
(2E)-N-(2,3-difluorophenyl)-3-{[2-methyl-4-(trifluoromethyl)phenyl]sulfanyl}-1-[(2-methylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C35H44O8/c1-38-31-12-8-27(9-13-31)22-40-17-16-29(36)18-30(37)19-34-20-33(42-24-28-10-14-32(39-2)15-11-28)21-35(43-34)25-41-23-26-6-4-3-5-7-26/h3-15,20,29-30,33,35-37H,16-19,21-25H2,1-2H3/t29-,30+,33+,35+/m0/s1
BOULBCAOTOKJCW-KCQQKVKYSA-N
COC1=CC=C(COCC[C@H](O)C[C@@H](O)CC2=C[C@H](C[C@H](COCC3=CC=CC=C3)O2)OCC2=CC=C(OC)C=C2)C=C1
C35H44O8
COC1=CC=C(C=C1)COCCC(CC(CC2=CC(CC(O2)COCC3=CC=CC=C3)OCC4=CC=C(C=C4)OC)O)O
(2R,4S)-6-[(4-methoxyphenyl)methoxy]-1-[(2R,4S)-4-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]hexane-2,4-diol
(2R,4S)-1-[(2R,4S)-2-[(benzyloxy)methyl]-4-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-pyran-6-yl]-6-[(4-methoxyphenyl)methoxy]hexane-2,4-diol
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002542","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C14H10N6O3S2/c21-14-17-8-16-12-11(7-18-20(12)14)9-1-3-10(4-2-9)25(22,23)19-13-15-5-6-24-13/h1-8H,(H,15,19)(H,16,17,21)
BOULDNWCPBLXAS-UHFFFAOYSA-N
C1=CC(=CC=C1C2=C3N=CNC(=O)N3N=C2)S(=O)(=O)NC4=NC=CS4
C14H10N6O3S2
C1=CC(=CC=C1C2=C3N=CNC(=O)N3N=C2)S(=O)(=O)NC4=NC=CS4
4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
4-{4-oxo-1H,4H-pyrazolo[1,5-a][1,3,5]triazin-8-yl}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
null
{"de":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C17H24O/c1-2-13-18-14-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3
BOULSCSHUSSAKF-UHFFFAOYSA-N
CCCOCC(=C1CCCCC1)C1=CC=CC=C1
C17H24O
null
null
(1-cyclohexylidene-2-propoxyethyl)benzene
null
null
null
InChI=1S/C22H19F6NS2/c1-13-4-3-5-17(8-13)29-20(31-19-9-14(19)2)6-7-30-18-11-15(21(23,24)25)10-16(12-18)22(26,27)28/h3-8,10-12,14,19H,9H2,1-2H3/b7-6+,29-20?
BOUMQXCIOINBKI-SXPRIBIDSA-N
CC1CC1SC(\C=C\SC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)=NC1=CC(C)=CC=C1
C22H19F6NS2
null
null
(2E)-3-{[3,5-bis(trifluoromethyl)phenyl]sulfanyl}-1-[(2-methylcyclopropyl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C14H19N5O5/c1-8(20)7-19-10-11(17(2)14(24)18(3)12(10)23)16-13(19)15-6-4-5-9(21)22/h4-7H2,1-3H3,(H,15,16)(H,21,22)
BOUOIPUTLPEWME-UHFFFAOYSA-N
CN1C2=C(N(CC(C)=O)C(NCCCC(O)=O)=N2)C(=O)N(C)C1=O
C14H19N5O5
null
null
4-{[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]amino}butanoic acid
null
null
null
InChI=1S/C35H40Cl2N6O2.2C2HF3O2/c1-23(30-20-38-31-10-5-4-9-29(30)31)33(39-35(45)42-15-13-41(14-16-42)28-8-6-7-26(36)19-28)34(44)43-22-24(21-40(2)3)17-25-18-27(37)11-12-32(25)43;2*3-2(4,5)1(6)7/h4-12,18-20,23-24,33,38H,13-17,21-22H2,1-3H3,(H,39,45);2*(H,6,7)/t23?,24-,33?;;/m1../s1
BOUSXELMZAGGOT-VJYQNXGJSA-N
CC(C1=CNC2=CC=CC=C21)C(C(=O)N3C[C@H](CC4=C3C=CC(=C4)Cl)CN(C)C)NC(=O)N5CCN(CC5)C6=CC(=CC=C6)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
C39H42Cl2F6N6O6
CC(C1=CNC2=CC=CC=C21)C(C(=O)N3CC(CC4=C3C=CC(=C4)Cl)CN(C)C)NC(=O)N5CCN(CC5)C6=CC(=CC=C6)Cl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-chlorophenyl)piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
N-{1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroquinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl}-4-(3-chlorophenyl)piperazine-1-carboxamide; bis(trifluoroacetic acid)
null
{"ep":1,"us":1}
null
InChI=1S/C20H18F4O3S/c1-4-15-12(17-18(25)9(2)27-10(3)19(17)26)8-16(28-15)11-5-6-13(14(21)7-11)20(22,23)24/h5-10,25H,4H2,1-3H3
BOUWBOLLGNIHAC-UHFFFAOYSA-N
CCC1=C(C=C(S1)C1=CC(F)=C(C=C1)C(F)(F)F)C1=C(O)C(C)OC(C)C1=O
C20H18F4O3S
CCC1=C(C=C(S1)C1=CC(F)=C(C=C1)C(F)(F)F)C1=C(O)C(C)OC(C)C1=O
null
4-{2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]thiophen-3-yl}-5-hydroxy-2,6-dimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C24H21ClN4OS2/c1-17-22(24(29(2)28-17)32-21-11-9-19(25)10-12-21)15-27-30-16-18-8-13-23(26-14-18)31-20-6-4-3-5-7-20/h3-15H,16H2,1-2H3
BOUXYXGUPRHWIB-UHFFFAOYSA-N
CN1N=C(C)C(C=NOCC2=CN=C(SC3=CC=CC=C3)C=C2)=C1SC1=CC=C(Cl)C=C1
C24H21ClN4OS2
CN1N=C(C)C(C=NOCC2=CN=C(SC3=CC=CC=C3)C=C2)=C1SC1=CC=C(Cl)C=C1
null
({5-[(4-chlorophenyl)sulfanyl]-1,3-dimethyl-1H-pyrazol-4-yl}methylidene)({[6-(phenylsulfanyl)pyridin-3-yl]methoxy})amine
null
null
null
InChI=1S/C21H16ClF3N6O4S/c1-10-7-26-8-11(18(32)34-3)15(10)16-17(21(23,24)25)36-19(27-16)35-9-12-13(22)5-4-6-14(12)31-20(33)30(2)28-29-31/h4-8H,9H2,1-3H3
BOUZNNOPMIHYAX-UHFFFAOYSA-N
COC(=O)C1=CN=CC(C)=C1C1=C(SC(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)=N1)C(F)(F)F
C21H16ClF3N6O4S
null
null
methyl 4-(2-{[2-chloro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-(trifluoromethyl)-1,3-thiazol-4-yl)-5-methylpyridine-3-carboxylate
null
null
null
InChI=1S/C19H17F3N8O4S/c20-19(21,22)17-26-15(30(28-17)12-5-3-4-11(8-12)14(23)31)16(32)27-18-24-9-13(10-25-18)29-6-1-2-7-35(29,33)34/h3-5,8-10H,1-2,6-7H2,(H2,23,31)(H,24,25,27,32)
BOVGQJYZQNIZSX-UHFFFAOYSA-N
NC(=O)C1=CC=CC(=C1)N1N=C(N=C1C(=O)NC1=NC=C(C=N1)N1CCCC[S]1(=O)=O)C(F)(F)F
C19H17F3N8O4S
null
null
1-(3-carbamoylphenyl)-N-[5-(1,1-dioxo-1λ⁶,2-thiazinan-2-yl)pyrimidin-2-yl]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C12H13NO3/c1-15-11-6-9(2-3-10(11)14)12(7-13)4-5-16-8-12/h2-3,6,14H,4-5,8H2,1H3
BOVHURAQJXLIQU-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C2(CCOC2)C#N)O
C12H13NO3
COC1=C(C=CC(=C1)C2(CCOC2)C#N)O
3-(4-hydroxy-3-methoxyphenyl)oxolane-3-carbonitrile
3-(4-hydroxy-3-methoxyphenyl)oxolane-3-carbonitrile
null
null
null
InChI=1S/C24H21NO4/c1-17-13-18(15-21-9-5-11-27-21)23(19(14-17)16-22-10-6-12-28-22)29-24(26)25-20-7-3-2-4-8-20/h2-14H,15-16H2,1H3,(H,25,26)
BOVHVTCMCBNLBH-UHFFFAOYSA-N
CC1=CC(CC2=CC=CO2)=C(OC(=O)NC2=CC=CC=C2)C(CC2=CC=CO2)=C1
C24H21NO4
CC1=CC(CC2=CC=CO2)=C(OC(=O)NC2=CC=CC=C2)C(CC2=CC=CO2)=C1
null
2,6-bis[(furan-2-yl)methyl]-4-methylphenyl N-phenylcarbamate
null
null
null
InChI=1S/C96H112N8O32S16.O.Ti/c1-49(105)121-17-33-137-73-65-66(74(138-34-18-122-50(2)106)82(146-42-26-130-58(10)114)81(73)145-41-25-129-57(9)113)90-97-89(65)101-91-67-68(76(140-36-20-124-52(4)108)84(148-44-28-132-60(12)116)83(147-43-27-131-59(11)115)75(67)139-35-19-123-51(3)107)93(98-91)103-95-71-72(80(144-40-24-128-56...
BOVJITLXUGOFLP-UHFFFAOYSA-N
CC(=O)OCCSC1=C2C3=NC4=[N]5C(=NC6=C7C(=C8N=C9C%10=C(SCCOC(C)=O)C(SCCOC(C)=O)=C(SCCOC(C)=O)C(SCCOC(C)=O)=C%10C%10=[N]9[Ti++]5(=O)([N-]3C(=N%10)C2=C(SCCOC(C)=O)C(SCCOC(C)=O)=C1SCCOC(C)=O)[N-]68)C(SCCOC(C)=O)=C(SCCOC(C)=O)C(SCCOC(C)=O)=C7SCCOC(C)=O)C1=C(SCCOC(C)=O)C(SCCOC(C)=O)=C(SCCOC(C)=O)C(SCCOC(C)=O)=C41
C96H112N8O33S16Ti
null
null
null
null
null
null
InChI=1S/C16H14F3N5OS/c1-10-3-4-20-14(24-8-11(5-23-24)9-26-2)13(10)25-15-21-6-12(7-22-15)16(17,18)19/h3-8H,9H2,1-2H3
BOVKIHMKKIKKHW-UHFFFAOYSA-N
CSCC1=CN(N=C1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(C)=CC=N1
C16H14F3N5OS
null
null
2-[(4-methyl-2-{4-[(methylsulfanyl)methyl]-1H-pyrazol-1-yl}pyridin-3-yl)oxy]-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C27H27F3N6O2S2/c1-4-7-18-14-20-19(9-6-11-23(20)40-18)24(38-27(28,29)30)31-32-25(17-12-13-17)39-15-21-16(2)8-5-10-22(21)36-26(37)35(3)33-34-36/h5-6,8-11,14,17H,4,7,12-13,15H2,1-3H3
BOVKVURRWSJIOZ-UHFFFAOYSA-N
CCCC1=CC2=C(C=CC=C2S1)C(OC(F)(F)F)=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1
C27H27F3N6O2S2
null
null
trifluoromethyl N-[cyclopropyl({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-2-propyl-1-benzothiophene-4-carbohydrazonate
null
null
null
InChI=1S/C84H140N28O37/c1-10-34(4)62(110-79(145)61(33(2)3)109-74(140)43(16-22-52(86)118)101-70(136)45(18-24-56(123)124)100-65(131)35(5)96-67(133)44(17-23-55(121)122)99-66(132)36(6)97-75(141)48(29-53(87)119)106-77(143)60(88)37(7)114)78(144)95-31-54(120)98-40(13-11-27-93-83(89)90)73(139)111-63(38(8)115)80(146)104-41(14-1...
BOVKZBXIKYVDAR-OVMBDWCNSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[...
C84H140N28O37
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanamido]propanamido]-4-carboxybutanamido]propanamido]-4-carboxybutanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-...
null
null
null
InChI=1S/C10H10N4O3S/c1-14-8-11-13-10(14)7-12-17-18(15,16)9-5-3-2-4-6-9/h2-8H,1H3
BOVPBIHBPCYMIV-UHFFFAOYSA-N
CN1C=NN=C1C=NO[S](=O)(=O)C1=CC=CC=C1
C10H10N4O3S
null
null
[(4-methyl-4H-1,2,4-triazol-3-yl)methylidene]amino benzenesulfonate
null
null
null
InChI=1S/C42H23B2NO3/c1-3-11-24(12-4-1)26-15-7-19-30-41(26)47-34-23-35-37-40-36(34)43(30)28-17-9-21-32-38(28)45(40)39-29(18-10-22-33(39)46-32)44(37)31-20-8-16-27(42(31)48-35)25-13-5-2-6-14-25/h1-23H
BOVPCHRIEBIWDM-UHFFFAOYSA-N
B12C3=C4C(=CC=C3)OC5=CC=CC6=C5N4C7=C1C(=CC8=C7B6C9=C(O8)C(=CC=C9)C1=CC=CC=C1)OC1=C2C=CC=C1C1=CC=CC=C1
C42H23B2NO3
B12C3=C4C(=CC=C3)OC5=CC=CC6=C5N4C7=C1C(=CC8=C7B6C9=C(O8)C(=CC=C9)C1=CC=CC=C1)OC1=C2C=CC=C1C1=CC=CC=C1
8,16-diphenyl-10,14,27-trioxa-34-aza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4(9),5,7,11,13(35),15(20),16,18,22(36),23,25,28,30,32-pentadecaene
8,16-diphenyl-10,14,27-trioxa-34-aza-3,21-diboradecacyclo[19.13.1.1²²,²⁶.0²,¹¹.0³,³².0⁴,⁹.0¹³,³⁵.0¹⁵,²⁰.0²⁸,³³.0³⁴,³⁶]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26(36),28(33),29,31-pentadecaene
null
null
null
InChI=1S/C15H17NO4/c1-4-20-14(18)15-8-12(15)10-6-5-9(19-3)7-11(10)13(17)16(15)2/h5-7,12H,4,8H2,1-3H3
BOVRPLDKLNIQJF-UHFFFAOYSA-N
CCOC(=O)C12CC1C3=C(C=C(C=C3)OC)C(=O)N2C
C15H17NO4
CCOC(=O)C12CC1C3=C(C=C(C=C3)OC)C(=O)N2C
ethyl 5-methoxy-2-methyl-3-oxo-1,7b-dihydrocyclopropa[c]isoquinoline-1a-carboxylate
ethyl 5-methoxy-2-methyl-3-oxo-1H,1aH,2H,3H,7bH-cyclopropa[c]isoquinoline-1a-carboxylate
null
null
null
InChI=1S/C41H63N13O16/c1-20(34(63)49-23(10-12-29(44)56)38(67)54-28(19-55)36(65)47-18-33(61)62)48-39(68)25(15-21-7-3-2-4-8-21)51-41(70)27(17-32(59)60)53-40(69)26(16-31(46)58)52-37(66)24(11-13-30(45)57)50-35(64)22(43)9-5-6-14-42/h2-4,7-8,20,22-28,55H,5-6,9-19,42-43H2,1H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,65)(H,48,68)(H...
BOVSFBWEWKYOHK-IRQUPTCFSA-N
C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(O)=O
C41H63N13O16
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-hydroxyethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-[(2S)-3-carbamoyl-2-[(2S)-4-carbamoyl-2-[(2S)-2,6-diaminohexanamido]butanamido]propanamido]propanoic acid
null
null
null
InChI=1S/C46H76N18O15/c1-27(2)25-33(56-39(68)34-20-14-24-61(34)45(71)79-46(5,6)7)38(67)54-30(17-11-21-50-42(47)58-62(72)73)36(65)53-31(18-12-22-51-43(48)59-63(74)75)37(66)57-35(28(3)4)40(69)55-32(19-13-23-52-44(49)60-64(76)77)41(70)78-26-29-15-9-8-10-16-29/h8-10,15-16,27-28,30-35H,11-14,17-26H2,1-7H3,(H,53,65)(H,54,67)...
BOVTWBHDOHQDIV-LBBUGJAGSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N[N](=O)=O)C(=O)N[C@@H](CCCNC(=N)N[N](=O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N[N](=O)=O)C(=O)OCC1=CC=CC=C1
C46H76N18O15
null
null
tert-butyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-(benzyloxy)-5-(N'-nitrocarbamimidamido)-1-oxopentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-(N'-nitrocarbamimidamido)butyl]carbamoyl}-4-(N'-nitrocarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C18H29NO2/c1-5-7-9-15-16(8-6-2)19-17(14-10-11-14)13(3)18(15)21-12-20-4/h14H,5-12H2,1-4H3
BOVUIBURXOLNMY-UHFFFAOYSA-N
CCCCC1=C(OCOC)C(C)=C(N=C1CCC)C1CC1
C18H29NO2
null
null
3-butyl-6-cyclopropyl-4-(methoxymethoxy)-5-methyl-2-propylpyridine
null
null
null
InChI=1S/C44H31N3/c1-44(2)36-17-10-9-16-32(36)33-22-24-38-41(42(33)44)35-26-28(20-23-37(35)46(38)30-12-5-3-6-13-30)29-19-21-34-40(27-29)47(31-14-7-4-8-15-31)39-18-11-25-45-43(34)39/h3-27H,1-2H3
BOVWYZLTLGHFNP-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C1=C(C=C2)N(C2=CC=C(C=C12)C1=CC=C2C(=C1)N(C1=CC=CN=C21)C1=CC=CC=C1)C1=CC=CC=C1
C44H31N3
null
null
12,12-dimethyl-5-phenyl-2-{5-phenyl-5H-pyrido[3,2-b]indol-7-yl}-5H,12H-indeno[1,2-c]carbazole
null
null
null
InChI=1S/C108H186N26O38S/c1-22-51(13)79(100(163)114-55(17)87(150)116-61(32-35-75(146)147)91(154)127-80(52(14)23-2)101(164)118-63(108(171)172)29-26-27-37-109)129-96(159)68(45-136)122-92(155)64(39-47(5)6)120-93(156)66(41-71(111)141)121-104(167)84(57(19)138)132-99(162)77(49(9)10)125-90(153)62(33-36-76(148)149)117-95(158)6...
BOVYQGRXFSKAJN-CWENCNPLSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)[C@@H](C)...
C108H186N26O38S
null
null
(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-{2-[(2R)-2-[(2S,3R)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-3-methylbutanoyl...
null
null
null
InChI=1S/C23H30O5/c1-5-6-7-11-14-27-23-21(17(2)24)19(15-20(25-3)22(23)26-4)28-16-18-12-9-8-10-13-18/h8-10,12-13,15H,5-7,11,14,16H2,1-4H3
BOVZRADNVXVWBK-UHFFFAOYSA-N
CCCCCCOC1=C(C(C)=O)C(OCC2=CC=CC=C2)=CC(OC)=C1OC
C23H30O5
null
null
1-[6-(benzyloxy)-2-(hexyloxy)-3,4-dimethoxyphenyl]ethan-1-one
null
null
null
InChI=1S/C33H26Br2N2O2S/c34-24-13-9-22(10-14-24)30-26-18-37(25-15-11-21(12-16-25)20-5-2-1-3-6-20)29(38)17-23(26)19-40-33(30)31-27(35)7-4-8-28(31)36-32(33)39/h1-16,23,26,30H,17-19H2,(H,36,39)/t23-,26+,30-,33-/m1/s1
BOWAKCPBWPWIPL-VMQUFCTFSA-N
C1[C@@H]2CS[C@]3([C@@H]([C@H]2CN(C1=O)C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)Br)C7=C(C=CC=C7Br)NC3=O
C33H26Br2N2O2S
C1C2CSC3(C(C2CN(C1=O)C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)Br)C7=C(C=CC=C7Br)NC3=O
(3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-(4-phenylphenyl)spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione
(3R,4'S,4'aS,8'aS)-6'-{[1,1'-biphenyl]-4-yl}-4-bromo-4'-(4-bromophenyl)-1,1',2,4',4'a,5',6',7',8',8'a-decahydrospiro[indole-3,3'-thiopyrano[4,3-c]pyridine]-2,7'-dione
null
null
null
InChI=1S/C51H68N12O19/c52-16-4-3-8-31(56-46(76)35(21-41(69)70)60-48(78)36(22-42(71)72)61-47(77)34(20-40(67)68)58-43(73)29(53)24-64)44(74)59-33(19-26-23-55-30-7-2-1-6-28(26)30)45(75)57-32(14-15-39(54)66)50(80)63-17-5-9-38(63)49(79)62-37(51(81)82)18-25-10-12-27(65)13-11-25/h1-2,6-7,10-13,23,29,31-38,55,64-65H,3-5,8-9,14-...
BOWCNJYLKWSLPZ-PZZKTYJJSA-N
NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C51H68N12O19
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}pentyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-[(2S)-2-amino-3-hydroxypropanamido]prop...
null
null
null
InChI=1S/C21H20BrClF2N2O3S/c1-4-27-19(28)16(17(18(23)26-27)30-20(29)10(2)3)15-13-7-6-12(22)9-11(13)5-8-14(15)31-21(24)25/h6-7,9-10,21H,4-5,8H2,1-3H3
BOWIBHUKAUJPON-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)C(C)C)=C(C1=O)C1=C(CCC2=CC(Br)=CC=C12)SC(F)F
C21H20BrClF2N2O3S
null
null
5-{6-bromo-2-[(difluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C23H16F8N4O3S/c1-11-6-19(15(22(26,27)28)7-12(11)14-9-39-10-16(14)23(29,30)31)37-8-13-17(35-21(36)34(2)32-33-35)4-3-5-18(13)38-20(24)25/h3-7,9-10,20H,8H2,1-2H3
BOWIYLFRWCCQNY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CSC=C3C(F)(F)F)C(C)=C2)C(F)(F)F)C(OC(F)F)=CC=C1
C23H16F8N4O3S
null
null
1-[3-(difluoromethoxy)-2-{[5-methyl-2-(trifluoromethyl)-4-[4-(trifluoromethyl)thiophen-3-yl]phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21NO3/c24-16-20-7-3-2-6-17(20)12-13-21(25)18-8-10-19(11-9-18)22(26)23-14-4-1-5-15-23/h2-3,6-13,16H,1,4-5,14-15H2/b13-12+
BOWPQFVIZYOTJM-OUKQBFOZSA-N
O=CC1=C(\C=C\C(=O)C2=CC=C(C=C2)C(=O)N2CCCCC2)C=CC=C1
C22H21NO3
null
null
2-[(1E)-3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]prop-1-en-1-yl]benzaldehyde
null
null
null
InChI=1S/C23H31N5O5S/c1-22(2,3)33-21(29)25-14-23(30)8-10-27(11-9-23)20-26-28-17(13-24-19(28)34-20)16-7-6-15(31-4)12-18(16)32-5/h6-7,12-13,30H,8-11,14H2,1-5H3,(H,25,29)
BOWQYWGLALHASR-UHFFFAOYSA-N
COC1=CC(OC)=C(C=C1)C1=CN=C2SC(=NN12)N1CCC(O)(CNC(=O)OC(C)(C)C)CC1
C23H31N5O5S
null
null
tert-butyl N-({1-[5-(2,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-hydroxypiperidin-4-yl}methyl)carbamate
null
null
null
InChI=1S/C27H31F6NS2/c1-3-5-6-7-9-24(8-4-2)36-25(34-22-14-12-21(28)13-15-22)18-19-35-23-16-10-20(11-17-23)26(29,30)27(31,32)33/h10-19,24H,3-9H2,1-2H3/b19-18+,34-25?
BOWRMMCNPYYITF-FMXZWNOHSA-N
CCCCCCC(CCC)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)F)=NC1=CC=C(F)C=C1
C27H31F6NS2
null
null
(2E)-1-(decan-4-ylsulfanyl)-N-(4-fluorophenyl)-3-{[4-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C7H11O.Au/c1-5-6-8-7(2,3)4;/h6H2,2-4H3;
BOWUKYOHHFJFHG-UHFFFAOYSA-N
CC(C)(C)OCC#C[Au]
C7H11AuO
null
null
1-aurio-3-(tert-butoxy)prop-1-yne
null
null
null
InChI=1S/C17H18N2O/c1-17(2,11-18)16-9-6-13(19)10-15(16)12-4-7-14(20-3)8-5-12/h4-10H,19H2,1-3H3
BOWVFQNEHUSSSE-UHFFFAOYSA-N
CC(C)(C#N)C1=C(C=C(C=C1)N)C2=CC=C(C=C2)OC
C17H18N2O
CC(C)(C#N)C1=C(C=C(C=C1)N)C2=CC=C(C=C2)OC
2-[4-amino-2-(4-methoxyphenyl)phenyl]-2-methylpropanenitrile
2-{5-amino-4'-methoxy-[1,1'-biphenyl]-2-yl}-2-methylpropanenitrile
null
{"ca":1,"ea":1,"ep":1,"us":1,"wo":2,"za":1}
null
InChI=1S/C26H34N4O2/c31-25-17-19-29(27-25)23(21-11-5-3-6-12-21)15-9-1-2-10-16-24(22-13-7-4-8-14-22)30-20-18-26(32)28-30/h3-8,11-14,23-24H,1-2,9-10,15-20H2,(H,27,31)(H,28,32)/t23-,24+
BOWWDXPHCTXNNH-PSWAGMNNSA-N
O=C1CCN(N1)[C@H](CCCCCC[C@H](N1CCC(=O)N1)C1=CC=CC=C1)C1=CC=CC=C1
C26H34N4O2
O=C1CCN(N1)C(CCCCCCC(N1CCC(=O)N1)C1=CC=CC=C1)C1=CC=CC=C1
null
1-[(1R,8S)-8-(3-oxopyrazolidin-1-yl)-1,8-diphenyloctyl]pyrazolidin-3-one
null
null
null
InChI=1S/C17H12BrF3N2O2/c18-11-3-1-2-10(6-11)13(8-22)12(7-16(24)25-17(20)21)14-9-23-5-4-15(14)19/h1-6,9,12-13,17H,7H2/t12-,13-/m0/s1
BOWYFQNMTIRAMO-STQMWFEESA-N
FC(F)OC(=O)C[C@@H]([C@@H](C#N)C1=CC(Br)=CC=C1)C1=CN=CC=C1F
C17H12BrF3N2O2
null
null
difluoromethyl (3S,4R)-4-(3-bromophenyl)-4-cyano-3-(4-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C23H25F3N4O3/c1-13-6-8-16(10-14(13)12-30-20(19(25)26)28-29(5)22(30)32)33-21(31)27-18-11-15(23(2,3)4)7-9-17(18)24/h6-11,19H,12H2,1-5H3,(H,27,31)
BOWYMZZEFGHNBA-UHFFFAOYSA-N
CN1N=C(C(F)F)N(CC2=CC(OC(=O)NC3=CC(=CC=C3F)C(C)(C)C)=CC=C2C)C1=O
C23H25F3N4O3
null
null
3-{[3-(difluoromethyl)-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]methyl}-4-methylphenyl N-(5-tert-butyl-2-fluorophenyl)carbamate
null
null
null
InChI=1S/C11H20N2O7S/c1-4(15)13-5(10(18)19)3-21-11-7(12)9(17)8(16)6(2-14)20-11/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
BOXAADPWXYOTAH-PFQGKNLYSA-N
CC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)C(=O)O
C11H20N2O7S
CC(=O)NC(CSC1C(C(C(C(O1)CO)O)O)N)C(=O)O
(2R)-2-acetamido-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
(2R)-3-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-2-acetamidopropanoic acid
null
null
null
InChI=1S/C20H30O4/c1-12(2)6-5-9-19(3)14-8-7-13-11-24-18(23)17(13)20(14,4)16(22)10-15(19)21/h6,14-16,21-22H,5,7-11H2,1-4H3/t14-,15-,16+,19-,20+/m0/s1
BOXCBNCJQINPCE-RQOBALISSA-N
[H][C@@]12CCC3=C(C(=O)OC3)[C@@]1(C)[C@H](O)C[C@H](O)[C@@]2(C)CCC=C(C)C
C20H30O4
null
null
(5aS,6S,7S,9R,9aS)-7,9-dihydroxy-6,9a-dimethyl-6-(4-methylpent-3-en-1-yl)-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-1-one
null
null
null
InChI=1S/C19H22N6O5S/c1-10(16(27)22-20-9-11-6-7-12(26)13(8-11)30-5)31-18-21-15-14(23(18)2)17(28)25(4)19(29)24(15)3/h6-10,26H,1-5H3,(H,22,27)
BOXKBOJSDOERBU-UHFFFAOYSA-N
COC1=C(O)C=CC(C=NNC(=O)C(C)SC2=NC3=C(N2C)C(=O)N(C)C(=O)N3C)=C1
C19H22N6O5S
null
null
N'-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanehydrazide
null
null
null
InChI=1S/C13H12BrClFN3O4S/c1-23-13(20)7(14)5-11-8(15)6-9(16)12(17-11)10-3-4-19(18-10)24(2,21)22/h3-4,6-7H,5H2,1-2H3
BOXNXVIIPODPEX-UHFFFAOYSA-N
COC(=O)C(Br)CC1=NC(C2=NN(C=C2)[S](C)(=O)=O)=C(F)C=C1Cl
C13H12BrClFN3O4S
null
null
methyl 2-bromo-3-[3-chloro-5-fluoro-6-(1-methanesulfonyl-1H-pyrazol-3-yl)pyridin-2-yl]propanoate
null
null
null
InChI=1S/C19H23F3N4O4S/c1-5-7-12-8-9-13(31(28,29)6-2)15(23-12)25-11-18(3,4)26-10-14(30-19(20,21)22)24-16(26)17(25)27/h8-10H,5-7,11H2,1-4H3
BOXSBQMJWLDLHZ-UHFFFAOYSA-N
CCCC1=NC(N2CC(C)(C)N3C=C(OC(F)(F)F)N=C3C2=O)=C(C=C1)[S](=O)(=O)CC
C19H23F3N4O4S
null
null
7-[3-(ethanesulfonyl)-6-propylpyridin-2-yl]-5,5-dimethyl-2-(trifluoromethoxy)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C24H25F3N6O3S/c1-5-35-22-21(24(25,26)27)32(14-28-22)16-10-11-19(15(3)12-16)36-13-17-18(8-7-9-20(17)37-6-2)33-23(34)31(4)29-30-33/h7-12,14H,5-6,13H2,1-4H3
BOXSQDHOAHFAKA-UHFFFAOYSA-N
CCOC1=C(N(C=N1)C1=CC(C)=C(OCC2=C(C=CC=C2SCC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C24H25F3N6O3S
null
null
1-[2-({4-[4-ethoxy-5-(trifluoromethyl)-1H-imidazol-1-yl]-2-methylphenoxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H14N2O2/c16-10-4-1-8(2-5-10)9-3-6-11-12(7-9)15-13(17)14-11/h3,6-8H,1-2,4-5H2,(H2,14,15,17)
BOXUANYZQZUQQO-UHFFFAOYSA-N
O=C1NC2=CC=C(C=C2N1)C1CCC(=O)CC1
C13H14N2O2
C1CC(=O)CCC1C2=CC3=C(C=C2)NC(=O)N3
5-(4-oxocyclohexyl)-1,3-dihydrobenzimidazol-2-one
5-(4-oxocyclohexyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0003487","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzimidazole","Benzenoid","Azole","Imidazole","Heteroaromatic compound","Cy...
{"de":1,"no":1,"jp":1,"wo":1,"ep":1,"ca":1}
null
InChI=1S/C20H13F5N2O2/c1-2-7-29-19(28)9-14(12-3-6-18(27-11-12)20(23,24)25)16(10-26)15-8-13(21)4-5-17(15)22/h3-6,8,11,14,16H,9H2,1H3/t14-,16-/m1/s1
BOXVHQFVPRIXCQ-GDBMZVCRSA-N
CC#COC(=O)C[C@@H]([C@@H](C#N)C1=C(F)C=CC(F)=C1)C1=CN=C(C=C1)C(F)(F)F
C20H13F5N2O2
null
null
prop-1-yn-1-yl (3S,4R)-4-cyano-4-(2,5-difluorophenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]butanoate
null
null
null
InChI=1S/C18H18N2O2/c1-2-13-20-16(21)18(19-17(20)22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,22)
BOXWHQWDUBNHQB-UHFFFAOYSA-N
CCCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
C18H18N2O2
CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
5,5-diphenyl-3-propylimidazolidine-2,4-dione
5,5-diphenyl-3-propylimidazolidine-2,4-dione
{"intermediateNodes":["CHEMONTID:0001149","CHEMONTID:0001150","CHEMONTID:0002273"],"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0002547","CHEMONTID:0000060","CHEMONTID:0002023","CHEMONTID:0003033","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"wo":1,"ep":1,"us":4}
null
InChI=1S/C17H15ClF3N5O3/c18-16-22-6-11(29-16)8-26-12-3-1-2-4-25(12)14(27)13(15(26)28)10-5-23-24(7-10)9-17(19,20)21/h5-7H,1-4,8-9H2
BOXZKPKBKVKNSI-UHFFFAOYSA-N
FC(F)(F)CN1C=C(C=N1)[C-]1C(=O)N2CCCCC2=[N+](CC2=CN=C(Cl)O2)C1=O
C17H15ClF3N5O3
null
null
1-[(2-chloro-1,3-oxazol-5-yl)methyl]-2,4-dioxo-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-2H,3H,4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C33H20Br2ClN5O4S/c34-21-16-23-29(24(35)17-21)38-30(26(15-20-11-7-8-14-25(20)36)37-31(44)19-9-3-1-4-10-19)41(32(23)45)40-28(43)18-27(42)39(33(40)46)22-12-5-2-6-13-22/h1-17H,18H2,(H,37,44)
BOYBVZFFOSHMMT-UHFFFAOYSA-N
ClC1=C(C=C(NC(=O)C2=CC=CC=C2)C2=NC3=C(Br)C=C(Br)C=C3C(=O)N2N2C(=O)CC(=O)N(C2=S)C2=CC=CC=C2)C=CC=C1
C33H20Br2ClN5O4S
null
null
N-[2-(2-chlorophenyl)-1-[6,8-dibromo-3-(4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethenyl]benzamide
null
null
null
InChI=1S/C19H24N4O/c1-18(11-21)8-5-14-12(13(18)7-10-20)3-4-15-17-16(22-24-23-17)6-9-19(14,15)2/h12-15H,3-9H2,1-2H3/t12-,13-,14-,15-,18+,19+/m0/s1
BOYDXWRCFZKCLN-HSGSIZQLSA-N
C[C@@]1(CC[C@H]2[C@H]([C@@H]1CC#N)CC[C@@H]3[C@@]2(CCC4=NON=C34)C)C#N
C19H24N4O
CC1(CCC2C(C1CC#N)CCC3C2(CCC4=NON=C34)C)C#N
(3bR,5aR,6S,7S,9aS,9bR)-6-(cyanomethyl)-7,9b-dimethyl-3b,4,5,5a,6,8,9,9a,10,11-decahydronaphtho[1,2-g][2,1,3]benzoxadiazole-7-carbonitrile
(3bR,5aR,6S,7S,9aS,9bR)-6-(cyanomethyl)-7,9b-dimethyl-3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-phenanthro[1,2-c][1,2,5]oxadiazole-7-carbonitrile
null
null
null
InChI=1S/C18H14F3N5O/c1-10-2-5-14(26-25-10)15-16(13(6-7-22-15)11-3-4-11)27-17-23-8-12(9-24-17)18(19,20)21/h2,5-9,11H,3-4H2,1H3
BOYFTMNYLBBDSI-UHFFFAOYSA-N
CC1=CC=C(N=N1)C1=C(OC2=NC=C(C=N2)C(F)(F)F)C(=CC=N1)C1CC1
C18H14F3N5O
null
null
3-(4-cyclopropyl-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}pyridin-2-yl)-6-methylpyridazine
null
null
null
InChI=1S/C40H46FN5O9S/c41-25-16-19-29-34(20-25)55-33-15-9-8-13-30(33)42-36(29)53-27-21-32-35(47)44-40(38(49)45-56(51,52)28-17-18-28)22-24(40)10-4-2-1-3-5-14-31(37(48)46(32)23-27)43-39(50)54-26-11-6-7-12-26/h4,8-10,13,15-16,19-20,24,26-28,31-32H,1-3,5-7,11-12,14,17-18,21-23H2,(H,43,50)(H,44,47)(H,45,49)/t24-,27-,31+,32+...
BOYJUVHKQUYCPT-LDHQFIGFSA-N
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCCC=C2)NC(=O)OC1CCCC1)OC1=NC2=CC=CC=C2OC2=CC(F)=CC=C12)C(=O)N[S](=O)(=O)C1CC1
C40H46FN5O9S
null
null
cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(cyclopropanesulfonyl)carbamoyl]-18-({14-fluoro-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadec-7-en-14-yl]carbamate
null
null
null
InChI=1S/2C12H13ClO5.2C2H7N.Ca/c2*1-6(2)18-7-3-4-9(13)8(5-7)10(11(14)15)12(16)17;2*1-3-2;/h2*3-6,10H,1-2H3,(H,14,15)(H,16,17);2*3H,1-2H3;
BOYKOWLSGSSXBP-UHFFFAOYSA-N
CNC.CNC.CC(C)OC1=CC=C(Cl)C(=C1)C(C(O)=O)C(O)=O.CC(C)OC1=CC=C(Cl)C(=C1)C(C(O)=O)C(O)=O.[Ca]
C28H40CaCl2N2O10
null
null
bis(2-[2-chloro-5-(propan-2-yloxy)phenyl]propanedioic acid) bis(dimethylamine) calcium
null
null
null
InChI=1S/C14H15N3/c1-11-5-3-7-13(16-11)9-15-10-14-8-4-6-12(2)17-14/h3-9H,10H2,1-2H3
BOYKRHCHZGCVQE-UHFFFAOYSA-N
CC1=NC(=CC=C1)CN=CC2=CC=CC(=N2)C
C14H15N3
CC1=NC(=CC=C1)CN=CC2=CC=CC(=N2)C
1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanimine
[(6-methylpyridin-2-yl)methyl][(6-methylpyridin-2-yl)methylidene]amine
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004152","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0004152","substituents":["M...
null
null
InChI=1S/C23H25Cl2F3N4O6/c1-3-17(21(35)37-11-12-4-6-30(2)7-5-12)38-20(34)13-8-16(15(26)9-14(13)24)31-19(33)10-18(23(25,27)28)32(29)22(31)36/h8-10,12,17H,3-7,11,29H2,1-2H3
BOYLZNWNLXJEGK-UHFFFAOYSA-N
CCC(OC(=O)C1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)Cl)C(=O)OCC1CCN(C)CC1
C23H25Cl2F3N4O6
null
null
(1-methylpiperidin-4-yl)methyl 2-{5-[3-amino-4-(chlorodifluoromethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorobenzoyloxy}butanoate
null
null
null
InChI=1S/C22H23N2O2.BrH/c1-16-23(14-17-5-3-2-4-6-17)9-10-24(16)15-20-21-18(7-11-25-21)13-19-8-12-26-22(19)20;/h2-6,9-10,13H,7-8,11-12,14-15H2,1H3;1H/q+1;/p-1
BOYPXDXNJQRZAD-UHFFFAOYSA-M
[Br-].CC1=[N+](CC2=C3OCCC3=CC3=C2OCC3)C=CN1CC1=CC=CC=C1
C22H23BrN2O2
null
null
1-benzyl-3-({4,12-dioxatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8-trien-2-yl}methyl)-2-methyl-1H-imidazol-3-ium bromide
null
null
null
InChI=1S/C20H21N5O3.C2H4O2/c1-24(2)13-14-9-11-16(12-10-14)25-19(26)17(18(23-25)20(27)28-3)22-21-15-7-5-4-6-8-15;1-2(3)4/h4-12,17H,13H2,1-3H3;1H3,(H,3,4)
BOYQWZVKVKPFTM-UHFFFAOYSA-N
CC(O)=O.COC(=O)C1=NN(C(=O)C1N=NC1=CC=CC=C1)C1=CC=C(CN(C)C)C=C1
C22H25N5O5
null
null
acetic acid; methyl 1-{4-[(dimethylamino)methyl]phenyl}-5-oxo-4-(2-phenyldiazen-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C18H14F2N2O3/c1-24-18(23)11-25-17-10-16(12-5-3-2-4-6-12)22(21-17)15-8-7-13(19)9-14(15)20/h2-10H,11H2,1H3
BOYRRQRZNFMMOP-UHFFFAOYSA-N
COC(=O)COC1=NN(C(=C1)C1=CC=CC=C1)C1=C(F)C=C(F)C=C1
C18H14F2N2O3
null
null
methyl 2-{[1-(2,4-difluorophenyl)-5-phenyl-1H-pyrazol-3-yl]oxy}acetate
null
null
null
InChI=1S/C19H25N5O4S/c1-5-7-11-29-12-8-10-23-18(27)15(21-24(9-6-2)19(23)28)16(25)14-13(3)20-22(4)17(14)26/h5-7,26H,2,8-12H2,1,3-4H3
BOYWHPKEPIJMIO-UHFFFAOYSA-N
CC=CCSCCCN1C(=O)N(CC=C)N=C(C(=O)C2=C(O)N(C)N=C2C)C1=O
C19H25N5O4S
null
null
4-[3-(but-2-en-1-ylsulfanyl)propyl]-6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C14H7N3O2S/c15-8-20-14-12-4-2-1-3-10(12)11-6-5-9(17(18)19)7-13(11)16-14/h1-7H
BOZDYCXWQZZOAC-UHFFFAOYSA-N
O=[N](=O)C1=CC2=NC(SC#N)=C3C=CC=CC3=C2C=C1
C14H7N3O2S
null
null
[(3-nitrophenanthridin-6-yl)sulfanyl]formonitrile
null
null
null
InChI=1S/C20H26O/c1-2-7-16-8-3-4-9-17(16)13-15-20(21)14-6-5-10-19(20)18-11-12-18/h3-4,8-9,18-19,21H,2,5-7,10-12,14H2,1H3
BOZFXSJMDWLKOQ-UHFFFAOYSA-N
CCCC1=C(C=CC=C1)C#CC1(O)CCCCC1C1CC1
C20H26O
null
null
2-cyclopropyl-1-[2-(2-propylphenyl)ethynyl]cyclohexan-1-ol
null
null
null
InChI=1S/C29H40FNOS2/c1-7-8-9-10-11-27(22(2)3)34-28(20-21-33-26-18-12-23(30)13-19-26)31-24-14-16-25(17-15-24)32-29(4,5)6/h12-22,27H,7-11H2,1-6H3/b21-20-,31-28?
BOZMJTQURUHYNF-VYEJFGISSA-N
CCCCCCC(SC(\C=C/SC1=CC=C(F)C=C1)=NC1=CC=C(OC(C)(C)C)C=C1)C(C)C
C29H40FNOS2
null
null
(2Z)-N-[4-(tert-butoxy)phenyl]-3-[(4-fluorophenyl)sulfanyl]-1-[(2-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C55H83N15O14/c1-31(2)22-39(50(79)64-37(8-3-5-19-56)48(77)63-38(9-4-6-20-57)49(78)68-43(28-71)47(59)76)65-53(82)44(29-72)69-52(81)40(23-32-11-15-35(73)16-12-32)66-51(80)41(24-33-13-17-36(74)18-14-33)67-54(83)45-10-7-21-70(45)55(84)42(62-46(75)26-58)25-34-27-60-30-61-34/h11-18,27,30-31,37-45,71-74H,3-10,19-26,28...
BOZQXNGYNMSTOM-NVAZTIMOSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
C55H83N15O14
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]hexanamido]-N-[(1S)-1-carbamoyl-2-hydroxyethyl]hexanamide
null
null
null
InChI=1S/C18H20ClNO3/c19-17-13-6-7-20(8-9-21)11-15(12-4-2-1-3-5-12)14(13)10-16(22)18(17)23/h1-5,10,15,21-23H,6-9,11H2
BOZSJIIRPXMPSE-UHFFFAOYSA-N
C1CN(CC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3)CCO
C18H20ClNO3
C1CN(CC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3)CCO
9-chloro-3-(2-hydroxyethyl)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
6-chloro-3-(2-hydroxyethyl)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
{"alternativeParents":["CHEMONTID:0002320","CHEMONTID:0000069","CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0002239","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000293","intermediateNodes":[...
null
null
InChI=1S/C33H26BClF3N3O2/c1-22-19-28(15-6-23-7-16-29(17-8-23)43-21-24-4-11-26(36)12-5-24)41-33(22)32(30-3-2-18-40(30)34(41,37)38)25-9-13-27(14-10-25)39-31(42)20-35/h2-19H,20-21H2,1H3,(H,39,42)
BOZULUHNSBFVPV-UHFFFAOYSA-N
CC1=CC(C=CC2=CC=C(OCC3=CC=C(F)C=C3)C=C2)=[N]2C1=C(C1=CC=C[N-]1[B+3]2([F-])[F-])C1=CC=C(NC(=O)CCl)C=C1
C33H26BClF3N3O2
null
null
null
null
null
null
InChI=1S/C33H26F3N3O6S2/c1-22-9-12-25-5-2-3-8-30(25)32(22)47(43,44)38(20-27-15-16-31(45-27)33(34,35)36)19-23-10-13-24(14-11-23)26-6-4-7-28(17-26)46(41,42)29-18-37-39(40)21-29/h2-18,21,40H,19-20H2,1H3
BOZVCIFBOOTXRS-UHFFFAOYSA-N
CC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)N(CC3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C5=CN(N=C5)O)CC6=CC=C(O6)C(F)(F)F
C33H26F3N3O6S2
CC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)N(CC3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C5=CN(N=C5)O)CC6=CC=C(O6)C(F)(F)F
N-[[4-[3-(1-hydroxypyrazol-4-yl)sulfonylphenyl]phenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
N-({3'-[(1-hydroxy-1H-pyrazol-4-yl)sulfonyl]-[1,1'-biphenyl]-4-yl}methyl)-2-methyl-N-{[5-(trifluoromethyl)furan-2-yl]methyl}naphthalene-1-sulfonamide
null
null
null
InChI=1S/C22H17ClF5N5O4S/c1-3-17-29-19(37-22(26,27)28)18(36-17)11-7-8-15(13(23)9-11)35-10-12-14(33-21(34)32(2)30-31-33)5-4-6-16(12)38-20(24)25/h4-9,20H,3,10H2,1-2H3
BOZVTQYRHVFGCL-UHFFFAOYSA-N
CCC1=NC(OC(F)(F)F)=C(O1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1
C22H17ClF5N5O4S
null
null
1-[2-({2-chloro-4-[2-ethyl-4-(trifluoromethoxy)-1,3-oxazol-5-yl]phenoxy}methyl)-3-[(difluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h9-10,22H,2-8,11-21H2,1H3
BOZWLJUFTZGZKL-UHFFFAOYSA-N
CCCCCCCCC=CCCCCCCCCCCCO
C21H42O
CCCCCCCCC=CCCCCCCCCCCCO
henicos-12-en-1-ol
henicos-12-en-1-ol
null
null
null
InChI=1S/C10H10N6.C3H5.2CO.F6P.Mo/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3-2;2*1-2;1-7(2,3,4,5)6;/h1-10H;3H,1-2H2;;;;/q;-1;;;-1;+2
BOZYHVFVKNTURX-UHFFFAOYSA-N
N12C3N4[N](=CC=C4)[Mo++]45([CH2]=[CH]4[CH2-]5)([N]1=CC=C2)([N]1=CC=CN31)(C#[O])C#[O].[P+5]([F-])([F-])([F-])([F-])([F-])[F-]
C15H15F6MoN6O2P
null
null
null
null
null
null
InChI=1S/C32H21F10N5O3/c1-46-30(48)47(45-44-46)26-8-4-7-25(32(40,41)42)23(26)16-49-27-10-9-18(13-22(27)29(35)36)28(21-5-2-3-6-24(21)31(37,38)39)43-50-15-17-11-19(33)14-20(34)12-17/h2-14,29H,15-16H2,1H3
BOZZAINUOQZWHI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C(=NOCC2=CC(F)=CC(F)=C2)C2=C(C=CC=C2)C(F)(F)F)C(F)F)C(=CC=C1)C(F)(F)F
C32H21F10N5O3
null
null
1-(2-{[2-(difluoromethyl)-4-({[(3,5-difluorophenyl)methoxy]imino}[2-(trifluoromethyl)phenyl]methyl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C41H75N9O14S/c1-11-19(6)28(42)36(58)47-29(20(7)12-2)37(59)48-30(21(8)13-3)38(60)49-32(23(10)54)40(62)50-31(22(9)53)39(61)46-27(17-65)35(57)45-26(16-52)34(56)44-25(15-51)33(55)43-24(41(63)64)14-18(4)5/h18-32,51-54,65H,11-17,42H2,1-10H3,(H,43,55)(H,44,56)(H,45,57)(H,46,61)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,6...
BPAINAHAZPQFHU-ZGORFAPPSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(O)=O
C41H75N9O14S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C11H15IN6O3/c1-4-8(21-11(19)20-5-2)18-15-10(14-16-18)9-7(12)6-13-17(9)3/h6,8H,4-5H2,1-3H3/t8-/m0/s1
BPAJSUBDHYSMPL-QMMMGPOBSA-N
CCOC(=O)O[C@@H](CC)N1N=NC(=N1)C1=C(I)C=NN1C
C11H15IN6O3
null
null
ethyl (1S)-1-[5-(4-iodo-1-methyl-1H-pyrazol-5-yl)-2H-1,2,3,4-tetrazol-2-yl]propyl carbonate
null
null
null
InChI=1S/C10H10Cl2O/c1-7-4-8(2-3-10(7)12)5-9(11)6-13/h2-4,6,9H,5H2,1H3
BPAKCAXTKFPYLW-UHFFFAOYSA-N
CC1=C(Cl)C=CC(CC(Cl)C=O)=C1
C10H10Cl2O
CC1=C(C=CC(=C1)CC(C=O)Cl)Cl
2-chloro-3-(4-chloro-3-methylphenyl)propanal
2-chloro-3-(4-chloro-3-methylphenyl)propanal
{"alternativeparents":["CHEMONTID:0001091","CHEMONTID:0001030","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026","CHEMONTID:0000124"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001099","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonoc...
null
null
InChI=1S/C22H17F3N4O4/c1-33-19-21(31)29(10-13-15(24)6-12(23)7-16(13)25)17-4-5-27-9-14(17)22(19,32)18-3-2-11(8-28-18)20(26)30/h2-9,19,32H,10H2,1H3,(H2,26,30)
BPALAPXRWKSKGA-UHFFFAOYSA-N
COC1C(=O)N(CC2=C(F)C=C(F)C=C2F)C2=CC=NC=C2C1(O)C1=CC=C(C=N1)C(N)=O
C22H17F3N4O4
COC1C(=O)N(CC2=C(F)C=C(F)C=C2F)C2=CC=NC=C2C1(O)C1=CC=C(C=N1)C(N)=O
null
6-{4-hydroxy-3-methoxy-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl}pyridine-3-carboxamide
null
null
null
InChI=1S/C54H93N17O23/c1-10-21(4)38(67-45(84)27(13-33(56)77)63-43(82)24(7)55)51(90)66-30(18-72)44(83)59-16-36(80)61-31(19-73)48(87)64-28(14-34(57)78)46(85)68-39(22(5)11-2)52(91)70-41(25(8)75)50(89)60-17-37(81)62-32(20-74)49(88)65-29(15-35(58)79)47(86)69-40(23(6)12-3)53(92)71-42(26(9)76)54(93)94/h21-32,38-42,72-76H,10-2...
BPAMCKZRGPLFCH-MEIHTOTHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C54H93N17O23
null
null
(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxypropanamido]acetamido}-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxybutanamido]acetamido}-3-hydroxypr...
null
null
null
InChI=1S/C12H17N/c1-10-7-8-12(13-10)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/t10-,12+/m0/s1
BPANJDZCBSVJFK-XWJGPBAUSA-N
C[C@H]1CC[C@H](CC2=CC=CC=C2)N1
C12H17N
null
null
(2R,5S)-2-benzyl-5-methylpyrrolidine
null
null
null
InChI=1S/C50H76N14O14/c1-7-27(6)41(50(77)78)64-48(75)38(18-30-20-54-24-56-30)62-45(72)34(14-25(2)3)58-43(70)33(12-13-40(52)68)57-47(74)37(17-29-19-53-23-55-29)61-46(73)36(16-28-8-10-31(67)11-9-28)60-44(71)35(15-26(4)5)59-49(76)39(22-66)63-42(69)32(51)21-65/h8-11,19-20,23-27,32-39,41,65-67H,7,12-18,21-22,51H2,1-6H3,(H2,...
BPAOIMWZCSZUAB-KPTOPYIDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(O)=O
C50H76N14O14
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C17H10BrN5O/c1-11-4-5-23(10-11)16-14(7-20)12(6-19)2-3-15(16)24-17-21-8-13(18)9-22-17/h2-5,8-10H,1H3
BPAVCJJUBCGOEJ-UHFFFAOYSA-N
CC1=CN(C=C1)C1=C(OC2=NC=C(Br)C=N2)C=CC(C#N)=C1C#N
C17H10BrN5O
null
null
4-[(5-bromopyrimidin-2-yl)oxy]-3-(3-methyl-1H-pyrrol-1-yl)benzene-1,2-dicarbonitrile
null
null
null
InChI=1S/C22H32ClN5O2/c1-9-24-19-25-18(23)26-20(27-19)28(22(6,7)8)16(30-17(29)21(3,4)5)15-12-10-11-14(2)13-15/h10-13,16H,9H2,1-8H3,(H,24,25,26,27)
BPAVLWMMFYULPE-UHFFFAOYSA-N
CCNC1=NC(=NC(Cl)=N1)N(C(OC(=O)C(C)(C)C)C1=CC(C)=CC=C1)C(C)(C)C
C22H32ClN5O2
null
null
{tert-butyl[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}(3-methylphenyl)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C27H39NO7/c1-18-14-19(2)35-27(34-18)13-7-12-26(23(27)16-25(30)33-5)11-6-8-24(29)28(26)17-20-9-10-21(31-3)22(15-20)32-4/h9-10,15,18-19,23H,6-8,11-14,16-17H2,1-5H3/t18-,19-,23+,26+/m0/s1
BPBHROWRKHMABI-FDSOGDARSA-N
COC(=O)C[C@H]1C2(CCC[C@]11CCCC(=O)N1CC1=CC(OC)=C(OC)C=C1)O[C@@H](C)C[C@H](C)O2
C27H39NO7
null
null
methyl 2-[(2S,4S,7R,8S)-9-[(3,4-dimethoxyphenyl)methyl]-2,4-dimethyl-10-oxo-1,5-dioxa-9-azadispiro[5.1.5⁸.3⁶]hexadecan-7-yl]acetate
null
null
null
InChI=1S/C6H11ClN2O/c7-6(10)4-9-5-1-2-8-3-5/h5,8-9H,1-4H2
BPBMFDAMAPZZAJ-UHFFFAOYSA-N
ClC(=O)CNC1CCNC1
C6H11ClN2O
null
null
2-[(pyrrolidin-3-yl)amino]acetyl chloride
null
null
null
InChI=1S/C18H31F11O9Si2/c1-31-39(32-2,33-3)11-7-9-13(30,10-8-12-40(34-4,35-5)36-6)15(22,23)37-17(26,27)18(28,29)38-16(24,25)14(19,20)21/h30H,7-12H2,1-6H3
BPBMKZBSALPBIN-UHFFFAOYSA-N
CO[Si](CCCC(O)(CCC[Si](OC)(OC)OC)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F)(OC)OC
C18H31F11O9Si2
null
null
8,8,10,10,11,11,13,13,14,14,14-undecafluoro-3,3-dimethoxy-7-[3-(trimethoxysilyl)propyl]-2,9,12-trioxa-3-silatetradecan-7-ol
null
null
null
InChI=1S/C31H37NO2S/c1-9-20-14-16-22(17-15-20)35-31(23-12-10-11-13-26(23)32(8)28(31)34)21-18-24(29(2,3)4)27(33)25(19-21)30(5,6)7/h10-19,33H,9H2,1-8H3
BPBTWEHUERGVCF-UHFFFAOYSA-N
CCC1=CC=C(SC2(C(=O)N(C)C3=CC=CC=C23)C2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C=C1
C31H37NO2S
null
null
3-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-[(4-ethylphenyl)sulfanyl]-1-methyl-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C20H24N4O2/c1-12-15(20(25)26-3)16(14-10-6-7-11-21-14)17-18(13-8-4-5-9-13)23-24(2)19(17)22-12/h6-7,10-11,13,16,22H,4-5,8-9H2,1-3H3
BPCAMIUUQIJPRR-UHFFFAOYSA-N
COC(=O)C1=C(C)NC2=C(C1C1=CC=CC=N1)C(=NN2C)C1CCCC1
C20H24N4O2
null
null
methyl 3-cyclopentyl-1,6-dimethyl-4-(pyridin-2-yl)-1H,4H,7H-pyrazolo[3,4-b]pyridine-5-carboxylate
null
null
null