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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/C21H16F7N7O2/c1-11-3-4-15(22)18(35-19(36)33(2)31-32-35)13(11)10-37-17-5-6-34(30-17)16-7-12(8-20(23,24)25)29-9-14(16)21(26,27)28/h3-7,9H,8,10H2,1-2H3
ASNMKWYAXYRWHN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC(CC(F)(F)F)=NC=C2C(F)(F)F)C(C)=CC=C1F
C21H16F7N7O2
null
null
1-{6-fluoro-3-methyl-2-[({1-[2-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-4-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H52FN5O2/c1-8-41(25(4)5)36(43)33-19-29(37)11-12-31(33)32-18-27(23-42-26(6)38-20-35(32)42)28-21-40(22-28)34(24(2)3)10-9-15-39-16-13-30(44-7)14-17-39/h11-12,18-20,23-25,28,30,34H,8-10,13-17,21-22H2,1-7H3
ASNNEHPEYTYTEE-UHFFFAOYSA-N
CCN(C(C)C)C(=O)C1=C(C=CC(F)=C1)C1=CC(=CN2C(C)=NC=C12)C1CN(C1)C(CCCN1CCC(CC1)OC)C(C)C
C36H52FN5O2
CCN(C(C)C)C(=O)C1=C(C=CC(F)=C1)C1=CC(=CN2C(C)=NC=C12)C1CN(C1)C(CCCN1CCC(CC1)OC)C(C)C
null
N-ethyl-5-fluoro-2-(6-{1-[6-(4-methoxypiperidin-1-yl)-2-methylhexan-3-yl]azetidin-3-yl}-3-methylimidazo[1,5-a]pyridin-8-yl)-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C20H21BrN2O2/c1-13(14-5-3-2-4-6-14)23-20(25)18-17(11-12-22-19(18)24)15-7-9-16(21)10-8-15/h2-10,13,17-18H,11-12H2,1H3,(H,22,24)(H,23,25)
ASNRCAVWGTVIRU-UHFFFAOYSA-N
CC(NC(=O)C1C(CCNC1=O)C1=CC=C(Br)C=C1)C1=CC=CC=C1
C20H21BrN2O2
null
null
4-(4-bromophenyl)-2-oxo-N-(1-phenylethyl)piperidine-3-carboxamide
null
null
null
InChI=1S/C25H32F2N4O/c26-20-16-21(27)18-22(17-20)29-24(32)30-25(8-2-1-3-9-25)10-14-31-13-4-5-23(31)15-19-6-11-28-12-7-19/h6-7,11-12,16-18,23H,1-5,8-10,13-15H2,(H2,29,30,32)
ASNVTTCOJQVDNB-UHFFFAOYSA-N
FC1=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=NC=C3)CCCCC2)=CC(F)=C1
C25H32F2N4O
null
null
3-(3,5-difluorophenyl)-1-[1-(2-{2-[(pyridin-4-yl)methyl]pyrrolidin-1-yl}ethyl)cyclohexyl]urea
null
null
null
InChI=1S/C23H26N2O5.ClH/c1-3-28-21(26)14-19-11-9-17-13-18(10-12-20(17)30-19)25-23(27)16-7-5-15(6-8-16)22(24)29-4-2;/h5-8,10,12-13,19,24H,3-4,9,11,14H2,1-2H3,(H,25,27);1H
ASNWKVJIJDDKMM-UHFFFAOYSA-N
CCOC(=O)CC1CCC2=C(O1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=N)OCC.Cl
C23H27ClN2O5
CCOC(=O)CC1CCC2=C(O1)C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=N)OCC.Cl
ethyl 2-[6-[[4-(C-ethoxycarbonimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate;hydrochloride
ethyl 2-{6-[4-(ethoxymethanimidoyl)benzamido]-3,4-dihydro-2H-1-benzopyran-2-yl}acetate hydrochloride
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0002285","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003410","...
{"ep":4,"us":4,"wo":1}
null
InChI=1S/C14H10ClF2N3O3S/c15-10-8-12(17)11(16)7-9(10)13(21)4-6-19-20-24(22,23)14-3-1-2-5-18-14/h1-8,19-20H/b6-4+
ASNZYXDEELWPLK-GQCTYLIASA-N
FC1=CC(Cl)=C(C=C1F)C(=O)\C=C\NN[S](=O)(=O)C1=CC=CC=N1
C14H10ClF2N3O3S
null
null
N'-[(1E)-3-(2-chloro-4,5-difluorophenyl)-3-oxoprop-1-en-1-yl]pyridine-2-sulfonohydrazide
null
null
null
InChI=1S/C19H18ClNO5S/c1-3-25-19(24)17-16(26-11(2)22)13-10-21(9-8-15(13)27-17)18(23)12-6-4-5-7-14(12)20/h4-7H,3,8-10H2,1-2H3
ASOCSHYOJVYFRB-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(S1)CCN(C2)C(=O)C3=CC=CC=C3Cl)OC(=O)C
C19H18ClNO5S
CCOC(=O)C1=C(C2=C(S1)CCN(C2)C(=O)C3=CC=CC=C3Cl)OC(=O)C
ethyl 3-acetyloxy-5-(2-chlorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
ethyl 3-(acetyloxy)-5-(2-chlorobenzoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylate
null
null
null
InChI=1S/C12H12F7N3O4S/c1-9(2,8-20-5-7(6-21-8)22(23)24)27(25,26)4-3-10(13,14)11(15,16)12(17,18)19/h5-6H,3-4H2,1-2H3
ASODFCSFFLOXIY-UHFFFAOYSA-N
CC(C)(C1=NC=C(C=N1)[N](=O)=O)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C12H12F7N3O4S
null
null
2-[2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)propan-2-yl]-5-nitropyrimidine
null
null
null
InChI=1S/C21H20N4O3/c22-20(28)21-5-6-25(14(10-21)7-12-1-3-15(26)9-16(12)21)19(27)13-2-4-17-18(8-13)24-11-23-17/h1-4,8-9,11,14,26H,5-7,10H2,(H2,22,28)(H,23,24)
ASOKFMWEEAKTKD-UHFFFAOYSA-N
NC(=O)C12CCN(C(CC3=CC=C(O)C=C13)C2)C(=O)C1=CC=C2N=CNC2=C1
C21H20N4O3
C1CN(C2CC3=C(C1(C2)C(=O)N)C=C(C=C3)O)C(=O)C4=CC5=C(C=C4)N=CN5
null
10-(1H-1,3-benzodiazole-6-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.0²,⁷]trideca-2,4,6-triene-1-carboxamide
null
{"ca":1,"us":2}
null
InChI=1S/C20H14F3N5/c1-2-11-3-4-13(20(21,22)23)8-15(11)17-12(9-24)7-16(28-17)18-14-5-6-25-19(14)27-10-26-18/h3-8,10,28H,2H2,1H3,(H,25,26,27)
ASOKGEAUZQQJGS-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C(F)(F)F)C2=C(C=C(N2)C3=C4C=CNC4=NC=N3)C#N
C20H14F3N5
CCC1=C(C=C(C=C1)C(F)(F)F)C2=C(C=C(N2)C3=C4C=CNC4=NC=N3)C#N
2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-3-carbonitrile
2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrole-3-carbonitrile
null
{"us":1}
null
InChI=1S/C20H16ClN3O5/c1-2-11-29-20(26)15-12-22-18(13-7-9-14(21)10-8-13)23(19(15)25)16-5-3-4-6-17(16)24(27)28/h3-10,12H,2,11H2,1H3
ASOKPQUQIVIHGM-UHFFFAOYSA-N
CCCOC(=O)C1=CN=C(N(C1=O)C1=C(C=CC=C1)[N](=O)=O)C1=CC=C(Cl)C=C1
C20H16ClN3O5
null
null
propyl 2-(4-chlorophenyl)-1-(2-nitrophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C24H26F3IN2O4S/c1-7-30-20(31)16(17(19(28)29-30)33-22(32)34-23(2,3)4)15-14-10-13(25)9-8-12(14)11-24(5,6)18(15)35-21(26)27/h8-10,21H,7,11H2,1-6H3
ASOLOOSYLBWENE-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC(F)F)C(C)(C)CC2=CC=C(F)C=C12
C24H26F3IN2O4S
null
null
tert-butyl 5-{2-[(difluoromethyl)sulfanyl]-7-fluoro-3,3-dimethyl-3,4-dihydronaphthalen-1-yl}-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C10H12N2O3/c1-3-8-6-9(12(14)15)4-5-10(8)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13)
ASOOAPOLRJYEQP-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C
C10H12N2O3
CCC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C
N-(2-ethyl-4-nitrophenyl)acetamide
N-(2-ethyl-4-nitrophenyl)acetamide
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004506","CHEMONTID:0004612","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001846","intermediateNodes":[...
{"jp":1,"us":1}
null
InChI=1S/C23H22F3N7O2/c1-4-7-16-10-11-19(21(27-16)23(24,25)26)32-13-12-20(28-32)35-14-17-15(5-2)8-6-9-18(17)33-22(34)31(3)29-30-33/h5-6,8-13H,2,4,7,14H2,1,3H3
ASOQJTOQTKPPGZ-UHFFFAOYSA-N
CCCC1=NC(=C(C=C1)N1C=CC(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)=N1)C(F)(F)F
C23H22F3N7O2
null
null
1-{3-ethenyl-2-[({1-[6-propyl-2-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H36N8O6S2/c1-32(24(36)18-33-12-6-3-7-13-33)21-10-14-34(15-11-21)30-26(37)25-29-27(42(2,38)39)31-35(25)22-16-19-8-4-5-9-20(19)17-23(22)43(28,40)41/h4-5,8-9,16-17,21H,3,6-7,10-15,18H2,1-2H3,(H,30,37)(H2,28,40,41)
ASOWECJHXFTLGT-UHFFFAOYSA-N
CN(C1CCN(CC1)NC(=O)C1=NC(=NN1C1=CC2=C(C=CC=C2)C=C1[S](N)(=O)=O)[S](C)(=O)=O)C(=O)CN1CCCCC1
C27H36N8O6S2
null
null
3-methanesulfonyl-N-{4-[N-methyl-2-(piperidin-1-yl)acetamido]piperidin-1-yl}-1-(3-sulfamoylnaphthalen-2-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C15H13N5/c1-19(2)15-17-14-5-3-4-13(20(14)18-15)12-8-6-11(10-16)7-9-12/h3-9H,1-2H3
ASOXOTNINWKTME-UHFFFAOYSA-N
CN(C)C1=NN2C(=N1)C=CC=C2C3=CC=C(C=C3)C#N
C15H13N5
CN(C)c1nc2cccc(-c3ccc(C#N)cc3)n2n1
4-[2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
4-[2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
null
null
null
InChI=1S/C18H25N3O4/c1-10-9-14(25-17(22)13-5-4-6-13)21(18(23)20(10)3)15-11(2)24-16(19-15)12-7-8-12/h10,12-14H,4-9H2,1-3H3
ASPAAOLHBFUQST-UHFFFAOYSA-N
CC1CC(OC(=O)C2CCC2)N(C2=C(C)OC(=N2)C2CC2)C(=O)N1C
C18H25N3O4
CC1CC(OC(=O)C2CCC2)N(C2=C(C)OC(=N2)C2CC2)C(=O)N1C
null
3-(2-cyclopropyl-5-methyl-1,3-oxazol-4-yl)-1,6-dimethyl-2-oxo-1,3-diazinan-4-yl cyclobutanecarboxylate
null
null
null
InChI=1S/C10H8N2.3C6H15O3P.CO.Mn/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-4-7-10(8-5-2)9-6-3;1-2;/h1-8H;3*4-6H2,1-3H3;;
ASPHECWSGWMTLL-UHFFFAOYSA-N
CCO[P](OCC)(OCC)[Mn]1(C#[O])([N]2=CC=CC=C2C2=CC=CC=[N]12)([P](OCC)(OCC)OCC)[P](OCC)(OCC)OCC |c:15,17,22,t:13,20,24,(1.88,7.86,;3.21,8.63,;4.54,7.86,;5.88,8.63,;5.88,10.17,;7.21,10.93,;8.52,10.14,;4.55,9.39,;4.55,10.93,;3.22,11.7,;7.64,4.04,;10.59,4.93,;12.12,4.93,;5.89,3.03,;4.15,4.04,;2.39,3.03,;2.39,1.01,;4.15,,;5.89...
C29H53MnN2O10P3
null
null
null
null
null
null
InChI=1S/C20H13F4N7O5S/c1-31-10(4-5-27-31)9-35-19(33)37(34)15-12(20(22,23)24)3-2-11(14(15)21)16(32)28-18-30-29-17(36-18)13-8-25-6-7-26-13/h2-8H,9H2,1H3,(H,28,30,32)
ASPJMHOEAMYKAH-UHFFFAOYSA-N
CN1N=CC=C1COC(=O)[S](=O)C1=C(C=CC(C(=O)NC2=NN=C(O2)C2=NC=CN=C2)=C1F)C(F)(F)F
C20H13F4N7O5S
null
null
(1-methyl-1H-pyrazol-5-yl)methyl (2-fluoro-3-{[5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl}-6-(trifluoromethyl)benzenesulfinyl)formate
null
null
null
InChI=1S/C36H31N2.2C9H7N2.Ir/c1-35(2)32-29(25-16-8-4-9-17-25)22-28(24-14-6-3-7-15-24)31-26-18-10-11-19-27(26)34-37-23-30(38(34)33(31)32)36(35)20-12-5-13-21-36;2*1-2-5-9(6-3-1)11-8-4-7-10-11;/h3-4,6-11,14-18,22-23H,5,12-13,20-21H2,1-2H3;2*1-5,7-8H;/q3*-1;+3/i1D3,2D3;;;
ASPLJBZDDVTIMV-XHDKXBAGSA-N
C=12C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C3(CCCCC3)C3=C[N]4=C5N3C=1C(C1=C5[C-]([Ir+3]4345[C-]6=CC=CC=C6N6[N]3=CC=C6)=CC=C1)=C(C=C2C1=CC=CC=C1)C1=CC=CC=C1.[C-]41=CC=CC=C1N1[N]5=CC=C1
C54H45IrN6
null
null
null
null
null
null
InChI=1S/C19H20O3/c1-13(20)15-5-8-18-16(9-10-22-19(18)12-15)11-14-3-6-17(21-2)7-4-14/h3-8,12,16H,9-11H2,1-2H3
ASPNDPQTURHDSJ-UHFFFAOYSA-N
COC1=CC=C(CC2CCOC3=CC(=CC=C23)C(C)=O)C=C1
C19H20O3
null
null
1-{4-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}ethan-1-one
null
null
null
InChI=1S/C20H22ClN3/c21-19-22-12-17(16-4-2-1-3-5-16)18(23-19)24-20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11H2,(H,22,23,24)
ASPQVPSEHSCHJQ-UHFFFAOYSA-N
ClC1=NC=C(C(NC23CC4CC(CC(C4)C2)C3)=N1)C1=CC=CC=C1
C20H22ClN3
ClC1=NC=C(C(NC23CC4CC(CC(C4)C2)C3)=N1)C1=CC=CC=C1
null
N-(adamantan-1-yl)-2-chloro-5-phenylpyrimidin-4-amine
null
null
null
InChI=1S/C13H11F6N3OS/c1-7-3-4-8(5-9(7)24-6-12(14,15)16)22-11(23)21(2)10(20-22)13(17,18)19/h3-5H,6H2,1-2H3
ASPSCNKWDLSLBG-UHFFFAOYSA-N
CN1C(=O)N(N=C1C(F)(F)F)C1=CC(SCC(F)(F)F)=C(C)C=C1
C13H11F6N3OS
null
null
4-methyl-1-{4-methyl-3-[(2,2,2-trifluoroethyl)sulfanyl]phenyl}-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C32H33ClF3N11O4/c1-31(2,3)51-30(50)45-16-20(17-45)41-29(49)44-12-10-43(11-13-44)28(48)21-5-4-19(14-23(21)33)40-26-27-39-15-24(47(27)9-7-38-26)22-18-46(8-6-37)42-25(22)32(34,35)36/h4-5,7,9,14-15,18,20H,8,10-13,16-17H2,1-3H3,(H,38,40)(H,41,49)
ASPVVQIPXYXQOO-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC(C1)NC(=O)N1CCN(CC1)C(=O)C1=C(Cl)C=C(NC2=NC=CN3C(=CN=C23)C2=CN(CC#N)N=C2C(F)(F)F)C=C1
C32H33ClF3N11O4
null
null
tert-butyl 3-({4-[2-chloro-4-({3-[1-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl}amino)benzoyl]piperazine-1-carbonyl}amino)azetidine-1-carboxylate
null
null
null
InChI=1S/C19H20F2N6O3/c1-4-12-6-5-7-15(27-19(28)26(2)24-25-27)14(12)11-30-16-9-8-13(10-22-16)17(18(20)21)23-29-3/h5-10,18H,4,11H2,1-3H3
ASPXVKYOLFYMFQ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=N1)C(=NOC)C(F)F
C19H20F2N6O3
null
null
1-{2-[({5-[2,2-difluoro-1-(methoxyimino)ethyl]pyridin-2-yl}oxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C9H9N3.C2H3N.2F6P.Pd/c2*1-11-6-7-12(8-11)9-4-2-3-5-10-9;1-2-3;2*1-7(2,3,4,5)6;/h2*2-7H,1H3;1H3;;;/q2*-2;;2*-1;+6
ASQAOYAKIUCKAV-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].[F-][P+5]([F-])([F-])([F-])([F-])[F-].CC#[N][Pd+6]12=3=[C--]4N(C)C=CN4C4=CC=CC=[N]14.CN1C=CN(C4=CC=CC=[N]24)[C--]=31
C20H21F12N7P2Pd
null
null
null
null
null
null
InChI=1S/C21H37N5O6Si2/c1-11(2)33(12(3)4)29-9-15-18(31-34(32-33,13(5)6)14(7)8)17(27)21(30-15)26-24-16-19(25-26)22-10-23-20(16)28/h10-15,17-18,21,27H,9H2,1-8H3,(H,22,23,25,28)/t15-,17-,18-,21-/m1/s1
ASQGDPOXGPCWBW-QTQZEZTPSA-N
[H][C@@]12CO[Si](O[Si](O[C@@]1([H])[C@@H](O)[C@@H](O2)N1NC2=NC=NC(=O)C2=N1)(C(C)C)C(C)C)(C(C)C)C(C)C
C21H37N5O6Si2
null
null
2-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetrakis(propan-2-yl)-hexahydro-2H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
null
null
null
InChI=1S/C17H25N3O6S/c21-4-5-22-6-7-23-8-9-24-10-11-25-12-13-26-17-16(19-27-20-17)15-2-1-3-18-14-15/h1-3,14,21H,4-13H2
ASQGJEWFQMSTOZ-UHFFFAOYSA-N
OCCOCCOCCOCCOCCOC1=NSN=C1C1=CN=CC=C1
C17H25N3O6S
C1=CC(=CN=C1)C2=NSN=C2OCCOCCOCCOCCOCCO
2-[2-[2-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
14-{[4-(pyridin-3-yl)-1,2,5-thiadiazol-3-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-ol
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003338","intermediateNodes":["CHEMONTID:0001167"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/C19H13Cl4F2NO2/c20-11-5-10(6-12(21)7-11)14(3-4-28-19(27)18(22)23)16(9-26)15-2-1-13(24)8-17(15)25/h1-2,5-8,14,16,18H,3-4H2/t14-,16+/m0/s1
ASQJSQSUGCOQQQ-AQPSWHTGSA-N
FC1=CC(F)=C(C=C1)[C@H](C#N)[C@@H](CCOC(=O)C(Cl)Cl)C1=CC(Cl)=CC(Cl)=C1
C19H13Cl4F2NO2
null
null
(3R,4R)-4-cyano-3-(3,5-dichlorophenyl)-4-(2,4-difluorophenyl)butyl 2,2-dichloroacetate
null
null
null
InChI=1S/C22H17Br2Cl3F3N5O2/c1-3-10(2)32-19(36)12-7-11(25)8-14(24)17(12)33-20(37)15-9-16(21(26,27)22(28,29)30)34-35(15)18-13(23)5-4-6-31-18/h4-10H,3H2,1-2H3,(H,32,36)(H,33,37)
ASQQBXFJYCWGBD-UHFFFAOYSA-N
CCC(C)NC(=O)C1=C(NC(=O)C2=CC(=NN2C2=C(Br)C=CC=N2)C(Cl)(Cl)C(F)(F)F)C(Br)=CC(Cl)=C1
C22H17Br2Cl3F3N5O2
null
null
N-{2-bromo-6-[(butan-2-yl)carbamoyl]-4-chlorophenyl}-1-(3-bromopyridin-2-yl)-3-(1,1-dichloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C39H70N16O12/c1-5-19(2)30(54-34(63)29(41)21(4)56)35(64)50-20(3)36(65)55-16-8-11-25(55)33(62)49-18-27(58)51-23(10-7-15-47-39(44)45)32(61)53-22(9-6-14-46-38(42)43)31(60)48-17-28(59)52-24(37(66)67)12-13-26(40)57/h19-25,29-30,56H,5-18,41H2,1-4H3,(H2,40,57)(H,48,60)(H,49,62)(H,50,64)(H,51,58)(H,52,59)(H,53,61)(H,54...
ASQRBJLBNMCZRE-BJXRBBLFSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O
C39H70N16O12
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}acetamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]acetamido}-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C34H46O7/c1-7-23(4)31-24(5)13-14-33(41-31)18-28-17-27(40-33)12-11-22(3)15-21(2)9-8-10-26(20-35)34(38)19-30(36)25(6)16-29(34)32(37)39-28/h7-11,16,20-21,24,27-29,31,38H,12-15,17-19H2,1-6H3/b9-8-,22-11+,23-7?,26-10+
ASQRSYUZMDSTKU-XTOZWFJOSA-N
CC=C(C)C1OC2(CCC1C)CC1CC(C\C=C(C)\CC(C)\C=C/C=C(C=O)/C3(O)CC(=O)C(C)=CC3C(=O)O1)O2
C34H46O7
null
null
(10'Z,12'Z,16'E)-6-(but-2-en-2-yl)-9'-hydroxy-5,6',14',16'-tetramethyl-3',7'-dioxo-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraene-10'-carbaldehyde
null
null
null
InChI=1S/C71H62N4/c1-46(2)49-29-36-66-61(39-49)63-41-51(71(6,7)8)31-38-68(63)75(66)57-43-55(42-56(44-57)74-65-26-18-16-24-59(65)62-40-50(70(3,4)5)30-37-67(62)74)72(53-32-27-48(28-33-53)47-19-11-9-12-20-47)54-34-35-60-58-23-15-17-25-64(58)73(69(60)45-54)52-21-13-10-14-22-52/h9-46H,1-8H3
ASQSYOKWAJDTQR-UHFFFAOYSA-N
CC(C)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C(C)(C)C)C1=CC(=CC(=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C(C)(C)C
C71H62N4
CC(C)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C(C)(C)C)C1=CC(=CC(=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C(C)(C)C
null
N-{[1,1'-biphenyl]-4-yl}-N-{3-[3-tert-butyl-6-(propan-2-yl)-9H-carbazol-9-yl]-5-(3-tert-butyl-9H-carbazol-9-yl)phenyl}-9-phenyl-9H-carbazol-2-amine
null
null
null
InChI=1S/C32H32INO4Si/c1-32(2,3)39(25-16-10-6-11-17-25,26-18-12-7-13-19-26)38-28-21-20-24(22-27(28)33)29(31(36)37-4)34-30(35)23-14-8-5-9-15-23/h5-22,29H,1-4H3,(H,34,35)
ASQUBOAOJADOOO-UHFFFAOYSA-N
COC(=O)C(NC(=O)C1=CC=CC=C1)C1=CC(I)=C(O[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C=C1
C32H32INO4Si
null
null
methyl 2-{4-[(tert-butyldiphenylsilyl)oxy]-3-iodophenyl}-2-(phenylformamido)acetate
null
null
null
InChI=1S/C24H17BO2/c26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18/h1-15,26-27H/i1D,2D,7D,8D,9D,10D,15D
ASQXKNXJNDLXQV-UYOWGQDCSA-N
[2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=C2C3=C4C=CC=CC4=C(C5=CC=CC=C53)B(O)O)[2H])[2H])[2H])[2H])[2H]
C24H17BO2
B(C1=C2C=CC=CC2=C(C3=CC=CC=C13)C4=CC=CC5=CC=CC=C54)(O)O
[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]boronic acid
{10-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl]anthracen-9-yl}boronic acid
null
null
null
InChI=1S/C11H13NO4.K/c1-3-11(2,10(13)14)8-4-6-9(7-5-8)12(15)16;/h4-7H,3H2,1-2H3,(H,13,14);
ASQYNJPVYBBTPE-UHFFFAOYSA-N
[K].CCC(C)(C(O)=O)C1=CC=C(C=C1)[N](=O)=O
C11H13KNO4
null
null
2-methyl-2-(4-nitrophenyl)butanoic acid potassium
null
null
null
InChI=1S/C17H17ClN2O5S/c1-12-6-8-13(9-7-12)26(23,24)20-17(22)11-25-15-5-3-2-4-14(15)19-16(21)10-18/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)
ASRBKPMIZAWTQW-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC(=O)COC1=C(NC(=O)CCl)C=CC=C1
C17H17ClN2O5S
null
null
2-[2-(2-chloroacetamido)phenoxy]-N-(4-methylbenzenesulfonyl)acetamide
null
null
null
InChI=1S/C20H24FN3O4S/c1-11(2)14-10-15(21)17(12-5-6-12)18(13-7-8-22-16(9-13)28-3)19(14)23-20(25)24-29(4,26)27/h7-12H,5-6H2,1-4H3,(H2,23,24,25)
ASRBOBFRDPAGOQ-UHFFFAOYSA-N
CC(C)C1=CC(=C(C(=C1NC(=O)NS(=O)(=O)C)C2=CC(=NC=C2)OC)C3CC3)F
C20H24FN3O4S
CC(C)C1=CC(=C(C(=C1NC(=O)NS(=O)(=O)C)C2=CC(=NC=C2)OC)C3CC3)F
1-[3-cyclopropyl-4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-methylsulfonylurea
1-[3-cyclopropyl-4-fluoro-2-(2-methoxypyridin-4-yl)-6-(propan-2-yl)phenyl]-3-methanesulfonylurea
null
null
null
InChI=1S/C17H11Cl2F5N4O/c1-2-28(7-25)8-26-13-6-12(19)16(27-14(13)15(20)21)29-9-3-4-11(18)10(5-9)17(22,23)24/h3-6,8,15H,2H2,1H3
ASRCANAAAJIDOD-UHFFFAOYSA-N
CCN(C=NC1=CC(Cl)=C(OC2=CC(=C(Cl)C=C2)C(F)(F)F)N=C1C(F)F)C#N
C17H11Cl2F5N4O
null
null
N'-{5-chloro-6-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(difluoromethyl)pyridin-3-yl}-N-cyano-N-ethylmethanimidamide
null
null
null
InChI=1S/C36H34BrFN2O6/c1-24(39-45-22-29-10-5-6-14-33(29)34(23-42-3)36(41)43-4)35(40-44-21-26-9-7-13-31(38)19-26)27-15-17-32(18-16-27)46-25(2)28-11-8-12-30(37)20-28/h5-20,23,25H,21-22H2,1-4H3/b34-23+,39-24+,40-35?
ASRFXIKYZDEQGV-WLDWMBBSSA-N
CO\C=C(\C(=O)OC)C1=C(CO\N=C(/C)C(=NOCC2=CC(F)=CC=C2)C2=CC=C(OC(C)C3=CC(Br)=CC=C3)C=C2)C=CC=C1
C36H34BrFN2O6
null
null
methyl (2E)-2-{2-[(3E)-5-{4-[1-(3-bromophenyl)ethoxy]phenyl}-8-(3-fluorophenyl)-4-methyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C20H25N3O/c1-12-7-14(3)18(15(4)8-12)11-21-23-20(24)22-19-16(5)9-13(2)10-17(19)6/h7-11H,1-6H3,(H2,22,23,24)
ASRHKIMZUJCEBL-UHFFFAOYSA-N
CC1=CC(C)=C(NC(=O)NN=CC2=C(C)C=C(C)C=C2C)C(C)=C1
C20H25N3O
null
null
3-(2,4,6-trimethylphenyl)-1-{[(2,4,6-trimethylphenyl)methylidene]amino}urea
null
null
null
InChI=1S/C28H39NO3/c1-25-13-11-22(30)19-21(25)9-10-24-23(25)12-14-26(2)27(24,31)15-16-28(26,32-18-6-17-29)20-7-4-3-5-8-20/h3-5,7-9,23-24,31H,6,10-19,29H2,1-2H3/t23-,24+,25-,26-,27-,28-/m0/s1
ASRLADUNRQQJDC-QWGZUQTQSA-N
[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@]2(O)CC[C@]1(OCCCN)C1=CC=CC=C1
C28H39NO3
[H]C12CC=C3CC(=O)CCC3(C)C1([H])CCC1(C)C2(O)CCC1(OCCCN)C1=CC=CC=C1
null
(1S,3aS,3bR,9aR,9bS,11aS)-1-(3-aminopropoxy)-3a-hydroxy-9a,11a-dimethyl-1-phenyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
null
null
null
InChI=1S/C42H72N14O13/c1-9-20(4)32(40(66)56-33(24(8)57)41(67)54-31(19(2)3)42(68)69)55-39(65)28(15-29(45)58)53-38(64)27(14-25-16-46-18-48-25)51-30(59)17-47-35(61)22(6)49-36(62)23(7)50-37(63)26(12-10-11-13-43)52-34(60)21(5)44/h16,18-24,26-28,31-33,57H,9-15,17,43-44H2,1-8H3,(H2,45,58)(H,46,48)(H,47,61)(H,49,62)(H,50,63)(H...
ASROAJXWRVWEBA-BPZCCUTRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O
C42H72N14O13
null
null
(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanamido]propanamido]propanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C24H26F5NS2/c1-4-5-6-22(16(2)3)32-23(30-21-15-18(25)9-12-20(21)26)13-14-31-19-10-7-17(8-11-19)24(27,28)29/h7-16,22H,4-6H2,1-3H3/b14-13+,30-23?
ASROBSOZRSVERB-HWBLCLNWSA-N
CCCCC(SC(\C=C\SC1=CC=C(C=C1)C(F)(F)F)=NC1=C(F)C=CC(F)=C1)C(C)C
C24H26F5NS2
null
null
(2E)-N-(2,5-difluorophenyl)-1-[(2-methylheptan-3-yl)sulfanyl]-3-{[4-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C15H8Br3Cl3N2S/c1-23-13(12(17)7-3-2-6(16)4-9(7)19)11(14(18)22-23)8-5-10(20)24-15(8)21/h2-5,12H,1H3
ASROTAGFUQCANJ-UHFFFAOYSA-N
CN1N=C(Br)C(C2=C(Cl)SC(Cl)=C2)=C1C(Br)C1=C(Cl)C=C(Br)C=C1
C15H8Br3Cl3N2S
null
null
3-bromo-5-[bromo(4-bromo-2-chlorophenyl)methyl]-4-(2,5-dichlorothiophen-3-yl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C6H8N2/c1-6-3-2-4-8(6)5-7/h2,4,6H,3H2,1H3
ASRPQGQGKXILJY-UHFFFAOYSA-N
CC1CC=CN1C#N
C6H8N2
null
null
2-methyl-2,3-dihydro-1H-pyrrole-1-carbonitrile
null
null
null
InChI=1S/C21H20ClN3O3/c1-5-17(26)28-19-16(11-23)24-25(4)20(27)18(19)15-10-21(2,3)9-12-8-13(22)6-7-14(12)15/h6-8,10H,5,9H2,1-4H3
ASRYHAGEAYTURJ-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=CC(C)(C)CC2=CC(Cl)=CC=C12
C21H20ClN3O3
null
null
5-(6-chloro-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-cyano-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C11H14N2O/c14-10-4-3-9-8(10)2-5-11(12-9)13-6-1-7-13/h2,5,10,14H,1,3-4,6-7H2
ASRYSABLUQROFE-UHFFFAOYSA-N
C1CN(C1)C2=NC3=C(C=C2)C(CC3)O
C11H14N2O
C1CN(C1)C2=NC3=C(C=C2)C(CC3)O
2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol
2-(azetidin-1-yl)-5H,6H,7H-cyclopenta[b]pyridin-5-ol
null
null
null
InChI=1S/C19H14ClF2N7O4/c1-10-6-15(27-8-17(29(31)32)23-18(27)20)13(22)7-16(10)33-9-11-12(21)4-3-5-14(11)28-19(30)26(2)24-25-28/h3-8H,9H2,1-2H3
ASRZIRJHEXRFDK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3C=C(N=C3Cl)[N](=O)=O)C(F)=C2)C(F)=CC=C1
C19H14ClF2N7O4
null
null
1-(2-{[4-(2-chloro-4-nitro-1H-imidazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20N5O2PS3/c1-14-20-25-27(21(28)17(13-23)22(32-3)33-4)30(31,16-11-9-15(29-2)10-12-16)26(20)19-8-6-5-7-18(19)24-14/h5-12H,1-4H3
ASSILWVXNBGGIM-UHFFFAOYSA-N
COC1=CC=C(C=C1)[P]1(=S)N(N=C2N1C1=CC=CC=C1N=C2C)C(=O)C(C#N)=C(SC)SC
C22H20N5O2PS3
null
null
2-[1-(4-methoxyphenyl)-4-methyl-1-sulfanylidene-1H,2H-1λ⁵-[1,2,4,3]triazaphospholo[4,5-a]quinoxaline-2-carbonyl]-3,3-bis(methylsulfanyl)prop-2-enenitrile
null
null
null
InChI=1S/C20H16F2N2O4S/c1-28-19(25)13-6-5-7-14(10-13)20(21,22)18-15(16-8-3-4-9-24-16)11-23-12-17(18)29(2,26)27/h3-12H,1-2H3
ASSITMRWFMCISL-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C(F)(F)C1=C(C=NC=C1C1=CC=CC=N1)[S](C)(=O)=O
C20H16F2N2O4S
null
null
methyl 3-[difluoro({5'-methanesulfonyl-[2,3'-bipyridin]-4'-yl})methyl]benzoate
null
null
null
InChI=1S/C37H32Cl2N2O8/c1-44-24-16-26(46-3)32(36(42)48-5)34-30(24)28(18-7-11-20(38)12-8-18)22(40-34)15-23-29(19-9-13-21(39)14-10-19)31-25(45-2)17-27(47-4)33(35(31)41-23)37(43)49-6/h7-14,16-17,40-41H,15H2,1-6H3
ASSLSOBIERDCKX-UHFFFAOYSA-N
COC(=O)C1=C2NC(CC3=C(C4=C(OC)C=C(OC)C(C(=O)OC)=C4N3)C3=CC=C(Cl)C=C3)=C(C2=C(OC)C=C1OC)C1=CC=C(Cl)C=C1
C37H32Cl2N2O8
null
null
methyl 3-(4-chlorophenyl)-2-{[3-(4-chlorophenyl)-4,6-dimethoxy-7-(methoxycarbonyl)-1H-indol-2-yl]methyl}-4,6-dimethoxy-1H-indole-7-carboxylate
null
null
null
InChI=1S/C33H51N11O12/c1-16(38-25(47)12-36-29(51)22(13-45)42-28(50)18(3)40-30(52)20-6-4-8-35-20)26(48)39-17(2)27(49)43-23(14-46)31(53)41-21(10-19-11-34-15-37-19)32(54)44-9-5-7-24(44)33(55)56/h11,15-18,20-24,35,45-46H,4-10,12-14H2,1-3H3,(H,34,37)(H,36,51)(H,38,47)(H,39,48)(H,40,52)(H,41,53)(H,42,50)(H,43,49)(H,55,56)/t1...
ASSNBBUGWDLAPC-UGJFBPTISA-N
C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(O)=O
C33H51N11O12
null
null
(2S)-1-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-2-{2-[(2S)-3-hydroxy-2-[(2S)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]acetamido}propanamido]propanamido]propanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C22H20Cl2F2N2O5/c1-3-4-32-19(29)9-16(12-5-14(23)8-15(24)6-12)18(10-27)13-7-17(21(30)31-2)20(28-11-13)33-22(25)26/h5-8,11,16,18,22H,3-4,9H2,1-2H3/t16-,18+/m0/s1
ASSQBVSNSQFVCA-FUHWJXTLSA-N
CCCOC(=O)C[C@H]([C@H](C#N)C1=CN=C(OC(F)F)C(=C1)C(=O)OC)C1=CC(Cl)=CC(Cl)=C1
C22H20Cl2F2N2O5
null
null
methyl 5-[(1S,2R)-1-cyano-2-(3,5-dichlorophenyl)-4-oxo-4-propoxybutyl]-2-(difluoromethoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C35H39N11S/c1-23(2)45(24(3)4)18-26-8-5-6-11-29(26)30-13-12-28(17-38-30)44-20-32-33(39-22-44)31(19-43-15-14-37-21-43)42-46(32)27-10-7-9-25(16-27)34-40-41-35(36)47-34/h5-17,21,23-24,39H,18-20,22H2,1-4H3,(H2,36,41)
ASSSAKHZHMGBES-UHFFFAOYSA-N
CC(C)N(CC1=C(C=CC=C1)C1=NC=C(C=C1)N1CNC2=C(C1)N(N=C2CN1C=CN=C1)C1=CC(=CC=C1)C1=NN=C(N)S1)C(C)C
C35H39N11S
null
null
5-(3-{6-[6-(2-{[bis(propan-2-yl)amino]methyl}phenyl)pyridin-3-yl]-3-[(1H-imidazol-1-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl}phenyl)-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C14H16FN3O/c1-4-10-6-5-7-11(8-10)16-14(19)12-9(2)17-18(3)13(12)15/h5-8H,4H2,1-3H3,(H,16,19)
ASSWTCDBXXDTLH-UHFFFAOYSA-N
CCC1=CC=CC(NC(=O)C2=C(F)N(C)N=C2C)=C1
C14H16FN3O
null
null
N-(3-ethylphenyl)-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C29H34FN7O2/c1-4-39-27-13-26(34-15-22(27)14-31)19(2)37-9-6-24-21(17-35-8-5-23(30)18-35)11-20(12-25(24)28(37)38)16-36-10-7-33-29(36)32-3/h7,10-13,15,19,23H,4-6,8-9,16-18H2,1-3H3,(H,32,33)/t19-,23-/m0/s1
ASSXSCZIHLSZCR-CVDCTZTESA-N
CCOC1=CC(=NC=C1C#N)[C@H](C)N2CCC3=C(C=C(C=C3C2=O)CN4C=CN=C4NC)CN5CC[C@@H](C5)F
C29H34FN7O2
CCOC1=CC(=NC=C1C#N)C(C)N2CCC3=C(C=C(C=C3C2=O)CN4C=CN=C4NC)CN5CCC(C5)F
4-ethoxy-6-[(1S)-1-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile
4-ethoxy-6-[(1S)-1-(5-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-7-{[2-(methylamino)-1H-imidazol-1-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile
null
null
null
InChI=1S/C24H29N7O/c1-6-28-7-8-29(13-17(28)4)19-9-15(2)24-26-20(11-23(32)30(24)14-19)21-10-22-18(5)25-16(3)12-31(22)27-21/h9-12,14,17H,6-8,13H2,1-5H3/t17-/m1/s1
ASSYAMBSBRSSMN-QGZVFWFLSA-N
CCN1CCN(C[C@H]1C)C1=CN2C(=O)C=C(N=C2C(C)=C1)C1=NN2C=C(C)N=C(C)C2=C1
C24H29N7O
CCN1CCN(CC1C)C2=CN3C(=O)C=C(N=C3C(=C2)C)C4=NN5C=C(N=C(C5=C4)C)C
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-9-methylpyrido[1,2-a]pyrimidin-4-one
2-{4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl}-7-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001859","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0000291","CHEMONTID:0004152","CHEMONTID:0003357","CHEMONTID:0000067","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"wo":2}
null
InChI=1S/C28H47N7O2/c36-22-19-24(31-20-22)27(37)29-14-12-25-23(11-8-18-35(25)21-9-4-3-5-10-21)32-28-30-15-13-26(33-28)34-16-6-1-2-7-17-34/h13,15,21-25,31,36H,1-12,14,16-20H2,(H,29,37)(H,30,32,33)/t22-,23?,24-,25?/m1/s1
ASTABECJLDSWAM-NZLGCERESA-N
C1CCCN(CC1)C2=NC(=NC=C2)NC3CCCN(C3CCNC(=O)[C@H]4C[C@H](CN4)O)C5CCCCC5
C28H47N7O2
C1CCCN(CC1)C2=NC(=NC=C2)NC3CCCN(C3CCNC(=O)C4CC(CN4)O)C5CCCCC5
(2R,4R)-N-[2-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]-1-cyclohexylpiperidin-2-yl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
(2R,4R)-N-[2-(3-{[4-(azepan-1-yl)pyrimidin-2-yl]amino}-1-cyclohexylpiperidin-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
null
{"ep":1,"us":1}
null
InChI=1S/C24H24BrF3N6O4S/c1-6-13-8-7-9-17(34-23(35)33(3)30-31-34)15(13)12-39-19-11-16(25)14(10-18(19)36-4)20-21(37-5)22(29-32(20)2)38-24(26,27)28/h7-11H,6,12H2,1-5H3
ASTCZRGUPLMSHV-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(OC)C=C(C2=C(OC)C(OC(F)(F)F)=NN2C)C(Br)=C1
C24H24BrF3N6O4S
null
null
1-{2-[({5-bromo-2-methoxy-4-[4-methoxy-1-methyl-3-(trifluoromethoxy)-1H-pyrazol-5-yl]phenyl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H11ClF3N3O4/c18-14-4-2-1-3-10(14)11(6-15(25)28-17(20)21)13(7-22)12-5-9(24(26)27)8-23-16(12)19/h1-5,8,11,13,17H,6H2/t11-,13-/m1/s1
ASTJNPDXYQMAHL-DGCLKSJQSA-N
FC(F)OC(=O)C[C@@H]([C@@H](C#N)C1=C(F)N=CC(=C1)[N](=O)=O)C1=C(Cl)C=CC=C1
C17H11ClF3N3O4
null
null
difluoromethyl (3S,4R)-3-(2-chlorophenyl)-4-cyano-4-(2-fluoro-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C8H13NO5/c9-6(8(13)14)4-3(1-2-10)5(4)7(11)12/h3-6,10H,1-2,9H2,(H,11,12)(H,13,14)/t3-,4+,5+,6+/m1/s1
ASTOWMCWAYWUQO-IASZTXDYSA-N
[H][C@]1([C@H](N)C(O)=O)[C@@H](CCO)[C@@H]1C(O)=O
C8H13NO5
[H]C1(C(N)C(O)=O)C(CCO)C1C(O)=O
(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(2-hydroxyethyl)cyclopropane-1-carboxylic acid
(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(2-hydroxyethyl)cyclopropane-1-carboxylic acid
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0002525","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004146","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060","CHEMONTID:0002404"]...
null
null
InChI=1S/C25H21F2N5O2S3/c26-15-5-6-16(27)17(11-15)29-24(33)31-9-7-14(8-10-31)23-28-19(13-36-23)18-12-22(34-30-18)32-20-3-1-2-4-21(20)37-25(32)35/h1-6,11,13-14,22H,7-10,12H2,(H,29,33)
ASTQVSLYOVSQHM-UHFFFAOYSA-N
FC1=CC(NC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NOC(C2)N2C(=S)SC3=CC=CC=C23)=C(F)C=C1
C25H21F2N5O2S3
null
null
N-(2,5-difluorophenyl)-4-{4-[5-(2-sulfanylidene-2,3-dihydro-1,3-benzothiazol-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidine-1-carboxamide
null
null
null
InChI=1S/C29H24F6N6OSi/c1-43(2,3)27-25(41(39-37-27)22-12-8-5-9-13-22)26(42)23-24(19-10-6-4-7-11-19)40(38-36-23)17-18-14-20(28(30,31)32)16-21(15-18)29(33,34)35/h4-16H,17H2,1-3H3
ASTSFAXSQCYWGF-UHFFFAOYSA-N
C[Si](C)(C)C1=C(N(N=N1)C1=CC=CC=C1)C(=O)C1=C(N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N=N1)C1=CC=CC=C1
C29H24F6N6OSi
C[Si](C)(C)C1=C(N(N=N1)C2=CC=CC=C2)C(=O)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-(3-phenyl-5-trimethylsilyltriazol-4-yl)methanone
5-(1-{[3,5-bis(trifluoromethyl)phenyl]methyl}-5-phenyl-1H-1,2,3-triazole-4-carbonyl)-1-phenyl-4-(trimethylsilyl)-1H-1,2,3-triazole
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0003670","CHEMONTID:0003196","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003195","CHEMONTID:0001027"],"directParent":"CHEMONTID:0003315","...
{"ca":1,"ep":2,"jp":2,"us":1,"wo":1}
null
InChI=1S/C15H9BrClN5O/c1-2-9-5-12(23-15-19-7-10(16)8-20-15)14(18-6-9)13-11(17)3-4-21-22-13/h2-8H,1H2
ASTSRWKGFRJEHD-UHFFFAOYSA-N
ClC1=C(N=NC=C1)C1=C(OC2=NC=C(Br)C=N2)C=C(C=C)C=N1
C15H9BrClN5O
null
null
3-{3-[(5-bromopyrimidin-2-yl)oxy]-5-ethenylpyridin-2-yl}-4-chloropyridazine
null
null
null
InChI=1S/C24H25F4N5O4/c1-12(2)36-20-8-6-7-19(33-23(34)32(5)30-31-33)16(20)11-35-21-10-18(25)15(9-17(21)24(26,27)28)22-13(3)37-14(4)29-22/h6-10,12-13,22H,11H2,1-5H3
ASTSWPUNYVZFRW-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2N=C(C)OC2C)C(F)=C1)C(F)(F)F
C24H25F4N5O4
null
null
1-(2-{[4-(2,5-dimethyl-4,5-dihydro-1,3-oxazol-4-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-7-4-8(6-11)13-7/h7-8H,4-6H2,1-3H3
ASTVFZVFCKQHSB-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2CC(C1)O2
C10H17NO3
CC(C)(C)OC(=O)N1CC2CC(C1)O2
tert-butyl 6-oxa-3-azabicyclo[3.1.1]heptane-3-carboxylate
null
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0001162","CHEMONTID:0000070","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002407","intermediateNodes":["CHEMONTID:0002307"],"kingdom":"CHEMONTI...
{"us":2,"wo":1}
null
InChI=1S/C18H14BrN/c19-18-16(13-7-3-1-4-8-13)11-15(20)12-17(18)14-9-5-2-6-10-14/h1-12H,20H2
ASTXBZHDURJHOL-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC(=C2Br)C3=CC=CC=C3)N
C18H14BrN
C1=CC=C(C=C1)C2=CC(=CC(=C2Br)C3=CC=CC=C3)N
4-bromo-3,5-diphenylaniline
6-bromo-5-phenyl-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C27H31FN6O2S/c1-5-14-33-26(18-10-11-18)24(28)25(29-33)19-12-13-22(17(6-2)15-19)36-16-20-21(8-7-9-23(20)37-4)34-27(35)32(3)30-31-34/h7-9,12-13,15,18H,5-6,10-11,14,16H2,1-4H3
ASTXSNGSTSJSKT-UHFFFAOYSA-N
CCCN1N=C(C(F)=C1C1CC1)C1=CC(CC)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C27H31FN6O2S
null
null
1-(2-{[4-(5-cyclopropyl-4-fluoro-1-propyl-1H-pyrazol-3-yl)-2-ethylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15F3N2O3/c1-25-11-5-3-10(4-6-11)15-16(22-23-17(15)18(19,20)21)13-8-7-12(26-2)9-14(13)24/h3-9,24H,1-2H3,(H,22,23)
ASUAFRHYKNEUGG-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2=C(NN=C2C3=C(C=C(C=C3)OC)O)C(F)(F)F
C18H15F3N2O3
COC1=CC=C(C=C1)C2=C(NN=C2C3=C(C=C(C=C3)OC)O)C(F)(F)F
5-methoxy-2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
5-methoxy-2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
null
null
null
InChI=1S/C17H16BrClFN3O5/c1-4-23-16(25)11(13(14(19)22-23)28-17(26)27-8(2)3)15(24)21-10-7-5-6-9(18)12(10)20/h5-8H,4H2,1-3H3,(H,21,24)
ASUDGWYVFHIQQY-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OC(C)C)=C(C(=O)NC2=C(F)C(Br)=CC=C2)C1=O
C17H16BrClFN3O5
null
null
5-[(3-bromo-2-fluorophenyl)carbamoyl]-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C12H17N3O2/c1-12(2)7-17-11(15-12)9-6-16-10(14-9)8-4-3-5-13-8/h6,8,13H,3-5,7H2,1-2H3/t8-/m0/s1
ASUHBUMSTYWUGE-QMMMGPOBSA-N
CC1(C)COC(=N1)C1=COC(=N1)[C@@H]1CCCN1
C12H17N3O2
CC1(COC(=N1)C2=COC(=N2)C3CCCN3)C
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazole
4-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazole
null
null
null
InChI=1S/C56H93N15O19S6/c1-5-25(2)42(56(89)90)69-51(84)33(20-92)61-40(74)18-59-54(87)43(27(4)72)70-52(85)37(24-96)65-44(77)26(3)60-53(86)38-12-9-15-71(38)55(88)32(17-39(58)73)64-49(82)35(22-94)68-50(83)36(23-95)67-47(80)31(16-28-10-7-6-8-11-28)63-46(79)30(13-14-41(75)76)62-48(81)34(21-93)66-45(78)29(57)19-91/h25-38,42-...
ASUOMVNMJMQNKD-CUQVVYLTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(O)=O
C56H93N15O19S6
null
null
(4S)-4-[(2R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(2S)-3-carbamoyl-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1S,2R)-1-[({[(1R)-1-{[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethy...
null
null
null
InChI=1S/C15H19FN2O2.ClH/c1-9-5-12(6-13(16)14(9)15(19)20)18-8-10-3-4-11(18)7-17(10)2;/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,19,20);1H
ASUPVQAQGXFLMW-UHFFFAOYSA-N
Cl.CN1CC2CCC1CN2C1=CC(C)=C(C(O)=O)C(F)=C1
C15H20ClFN2O2
Cl.CN1CC2CCC1CN2C1=CC(C)=C(C(O)=O)C(F)=C1
null
2-fluoro-6-methyl-4-{5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl}benzoic acid hydrochloride
null
null
null
InChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6)
ASURMMBYYOJOTQ-UHFFFAOYSA-N
CC1=NNC(=C1)[N+](=O)[O-]
C4H5N3O2
CC1=NNC(=C1)[N+](=O)[O-]
3-methyl-5-nitro-1H-pyrazole
5-methyl-3-nitro-1H-pyrazole
{"intermediateNodes":["CHEMONTID:0004117"],"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Nitroaromatic com...
{"tw":1,"jp":2,"wo":10,"cn":2,"ep":3,"ca":1,"us":6}
null
InChI=1S/C12H18N2O2/c1-2-11-10-12(3-1)14-5-7-16-9-8-15-6-4-13-11/h1-3,10,13-14H,4-9H2
ASUWJRRMTQDKFB-UHFFFAOYSA-N
C1COCCOCCNC2=CC=CC(N1)=C2
C12H18N2O2
C1COCCOCCNC2=CC=CC(=C2)N1
5,8-dioxa-2,11-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
5,8-dioxa-2,11-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
{"alternativeParents":["CHEMONTID:0002448","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002458","intermediateNodes":["CHEMONTID:0002451"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass":"CHEMONTID:0002449"...
null
null
InChI=1S/C24H34ClN3O4S2/c1-33-13-5-12-26-21(29)15-20-23(31)28(24(34-20)17-8-10-18(25)11-9-17)19(22(30)27-32)14-16-6-3-2-4-7-16/h8-11,16,19-20,24,32H,2-7,12-15H2,1H3,(H,26,29)(H,27,30)
ASVAGVHHCIUIBZ-UHFFFAOYSA-N
CSCCCNC(=O)CC1SC(N(C(CC2CCCCC2)C(=O)NO)C1=O)C1=CC=C(Cl)C=C1
C24H34ClN3O4S2
null
null
2-[2-(4-chlorophenyl)-5-({[3-(methylsulfanyl)propyl]carbamoyl}methyl)-4-oxo-1,3-thiazolidin-3-yl]-3-cyclohexyl-N-hydroxypropanamide
null
null
null
InChI=1S/C14H18BrNOS/c1-10-11(2)18-9-14(17)16(10)8-7-12-3-5-13(15)6-4-12/h3-6,10-11H,7-9H2,1-2H3
ASVBPIQZWVPGSR-UHFFFAOYSA-N
CC1C(SCC(=O)N1CCC2=CC=C(C=C2)Br)C
C14H18BrNOS
CC1C(SCC(=O)N1CCC2=CC=C(C=C2)Br)C
4-[2-(4-bromophenyl)ethyl]-5,6-dimethylthiomorpholin-3-one
4-[2-(4-bromophenyl)ethyl]-5,6-dimethylthiomorpholin-3-one
{"alternativeParents":["CHEMONTID:0002288","CHEMONTID:0001029","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001098","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C22H16Cl2F3IN4O3S/c1-3-11-10-36-20(28)19(11)12-7-15(24)18(8-14(12)23)34-9-13-16(32-21(33)31(2)29-30-32)5-4-6-17(13)35-22(25,26)27/h4-8,10H,3,9H2,1-2H3
ASVDHSDOZWTRLW-UHFFFAOYSA-N
CCC1=CSC(I)=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
C22H16Cl2F3IN4O3S
CCC1=CSC(I)=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=C1Cl
null
1-(2-{[2,5-dichloro-4-(4-ethyl-2-iodothiophen-3-yl)phenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H38O9.H3N/c1-4-5-25-37-22-13-19-18-7-6-16-12-17(30)10-11-27(16,2)26(18)20(31)14-28(19,3)29(22,38-25)21(32)15-36-24(35)9-8-23(33)34;/h10-12,18-20,22,25-26,31H,4-9,13-15H2,1-3H3,(H,33,34);1H3/t18-,19-,20-,22+,25?,26+,27-,28-,29+;/m0./s1
ASVPSYZGKBFBQF-WGJXEFCASA-N
N.[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(CCC)O2)C(=O)COC(=O)CCC(O)=O
C29H41NO9
null
null
4-{2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl]-2-oxoethoxy}-4-oxobutanoic acid amine
null
null
null
InChI=1S/C28H35F4NS2/c1-4-6-7-8-9-14-22(5-2)35-25(33-21-13-10-12-20(3)19-21)17-18-34-26-23(27(29)30)15-11-16-24(26)28(31)32/h10-13,15-19,22,27-28H,4-9,14H2,1-3H3/b18-17+,33-25?
ASVXSUBJUZJHIC-HRHRSAOMSA-N
CCCCCCCC(CC)SC(\C=C\SC1=C(C=CC=C1C(F)F)C(F)F)=NC1=CC(C)=CC=C1
C28H35F4NS2
null
null
(2E)-3-{[2,6-bis(difluoromethyl)phenyl]sulfanyl}-1-(decan-3-ylsulfanyl)-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C50H33BN2OS/c1-30-24-26-36-34-16-6-10-20-40(34)52(32-14-4-3-5-15-32)49(36)46(30)47-31(2)25-27-37-35-17-7-11-21-41(35)53(50(37)47)33-28-43-48-45(29-33)55-44-23-13-9-19-39(44)51(48)38-18-8-12-22-42(38)54-43/h3-29H,1-2H3
ASVZJAOCIVXEDN-UHFFFAOYSA-N
CC1=CC=C2C3=CC=CC=C3N(C2=C1C1=C2N(C3=CC=CC=C3C2=CC=C1C)C1=CC2=C3B(C4=CC=CC=C4OC3=C1)C1=CC=CC=C1S2)C1=CC=CC=C1
C50H33BN2OS
CC1=CC=C2C3=CC=CC=C3N(C2=C1C1=C2N(C3=CC=CC=C3C2=CC=C1C)C1=CC2=C3B(C4=CC=CC=C4OC3=C1)C1=CC=CC=C1S2)C1=CC=CC=C1
null
2,2'-dimethyl-9-{8-oxa-14-thia-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl}-9'-phenyl-9H,9'H-1,1'-bicarbazole
null
null
null
InChI=1S/C21H15N7O2S2/c1-4-13-6-5-7-18(28-21(29)27(2)25-26-28)16(13)11-30-20-24-17(12-32-20)15-10-23-9-14(8-22)19(15)31-3/h1,5-7,9-10,12H,11H2,2-3H3
ASWCFZWHEHLGAY-UHFFFAOYSA-N
CSC1=C(C=NC=C1C1=CSC(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)=N1)C#N
C21H15N7O2S2
null
null
5-(2-{[2-ethynyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-4-(methylsulfanyl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C14H25NO5Si/c1-10(9-19-21(5,6)14(2,3)4)13(18)20-15-11(16)7-8-12(15)17/h10H,7-9H2,1-6H3/t10-/m1/s1
ASWINNOIRGTUOX-SNVBAGLBSA-N
C[C@H](CO[Si](C)(C)C(C)(C)C)C(=O)ON1C(=O)CCC1=O
C14H25NO5Si
null
null
2,5-dioxopyrrolidin-1-yl (2R)-3-[(tert-butyldimethylsilyl)oxy]-2-methylpropanoate
null
null
null
InChI=1S/C6H10BrNO3/c7-2-1-3(8)5(10)6(11)4(2)9/h1,3-6,9-11H,8H2/t3-,4-,5+,6-/m1/s1
ASWQDIPQZQPUNE-ARQDHWQXSA-N
N[C@@H]1C=C(Br)[C@@H](O)[C@@H](O)[C@H]1O
C6H10BrNO3
NC1C=C(Br)C(O)C(O)C1O
null
(1S,2S,3S,6R)-6-amino-4-bromocyclohex-4-ene-1,2,3-triol
null
null
null
InChI=1S/C27H18ClN7O2/c28-21-15-19(34-14-2-1-3-24(34)36)6-7-22(21)31-27(37)26-32-25(18-8-11-29-12-9-18)33-35(26)20-5-4-17-10-13-30-23(17)16-20/h1-16,30H,(H,31,37)
ASWQXCIGMCHZRO-UHFFFAOYSA-N
ClC1=C(NC(=O)C2=NC(=NN2C2=CC=C3C=CNC3=C2)C2=CC=NC=C2)C=CC(=C1)N1C=CC=CC1=O
C27H18ClN7O2
null
null
N-[2-chloro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-1-(1H-indol-6-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C5H7BrClFO2/c1-5(6,3(7)8)4(9)10-2/h3H,1-2H3
ASWSTLHIINGOMC-UHFFFAOYSA-N
CC(C(F)Cl)(C(=O)OC)Br
C5H7BrClFO2
CC(C(F)Cl)(C(=O)OC)Br
methyl 2-bromo-3-chloro-3-fluoro-2-methylpropanoate
methyl 2-bromo-3-chloro-3-fluoro-2-methylpropanoate
{"alternativeParents":["CHEMONTID:0003001","CHEMONTID:0001137","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027","CHEMONTID:0001026","CHEMONTID:0001025"],"directParent":"CHEMONTID:0003416","intermediateNodes":["CHEMONTID:0001238"]...
null
null
InChI=1S/C14H19Cl2NO/c1-2-17(8-9-18)11-14(16)13(15)10-12-6-4-3-5-7-12/h3-7,18H,2,8-11H2,1H3
ASXAGIRJWQIPGD-UHFFFAOYSA-N
CCN(CCO)CC(Cl)=C(Cl)CC1=CC=CC=C1
C14H19Cl2NO
null
null
2-[(2,3-dichloro-4-phenylbut-2-en-1-yl)(ethyl)amino]ethan-1-ol
null
null
null
InChI=1S/C23H21F2N5O3/c1-13-10-15(21-20(22(24)25)26-12-33-21)8-9-19(13)32-11-17-16(14-6-7-14)4-3-5-18(17)30-23(31)29(2)27-28-30/h3-5,8-10,12,14,22H,6-7,11H2,1-2H3
ASXCHIXJNIZTRN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=C(N=CO2)C(F)F)C(=CC=C1)C1CC1
C23H21F2N5O3
null
null
1-[3-cyclopropyl-2-({4-[4-(difluoromethyl)-1,3-oxazol-5-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H22O8S2/c1-4-19-11-17(14-37-19)25(29)34-23-22-21(13-32-27(36-22)16-9-7-6-8-10-16)33-28(31-3)24(23)35-26(30)18-12-20(5-2)38-15-18/h1-2,6-12,14-15,21-24,27-28H,13H2,3H3/t21-,22-,23+,24-,27-,28+/m1/s1
ASXCVKRWMSANJP-LUKJHSJDSA-N
[H][C@@]12CO[C@H](O[C@@]1([H])[C@H](OC(=O)C1=CSC(=C1)C#C)[C@@H](OC(=O)C1=CSC(=C1)C#C)[C@@H](OC)O2)C1=CC=CC=C1
C28H22O8S2
null
null
(2R,4aR,6S,7R,8S,8aR)-7-(5-ethynylthiophene-3-carbonyloxy)-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl 5-ethynylthiophene-3-carboxylate
null
null
null
InChI=1S/C19H20N4O2/c1-19(2)9-13-11(5-7-15(24-3)16(13)25-19)10-4-6-14-12(8-10)17(20)23-18(21)22-14/h4-8H,9H2,1-3H3,(H4,20,21,22,23)
ASXDCUWKUPGYOD-UHFFFAOYSA-N
COC1=C2OC(C)(C)CC2=C(C=C1)C1=CC2=C(C=C1)N=C(N)N=C2N
C19H20N4O2
null
null
6-(7-methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)quinazoline-2,4-diamine
null
null
null
InChI=1S/C47H71N11O15/c1-22(2)15-30(40(65)53-32(47(72)73)18-35(62)63)52-43(68)34-9-8-14-58(34)46(71)37(24(5)6)56-44(69)36(23(3)4)55-45(70)38(25(7)60)57-42(67)33(20-59)54-41(66)31(16-26-10-12-28(61)13-11-26)51-39(64)29(48)17-27-19-49-21-50-27/h10-13,19,21-25,29-34,36-38,59-61H,8-9,14-18,20,48H2,1-7H3,(H,49,50)(H,51,64)(...
ASXHGWJKXUTKQI-NYPHJCIOSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C47H71N11O15
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]butanedioic acid
null
null
null
InChI=1S/C25H34N4O4/c1-15(28-26)7-5-6-12-29-24(16-8-3-2-4-9-16)27-14-19(25(29)33)23(32)20-21(30)17-10-11-18(13-17)22(20)31/h14,16-18,30H,2-13,26H2,1H3
ASXINJPZHNPHEU-UHFFFAOYSA-N
CC(CCCCN1C(=O)C(=CN=C1C1CCCCC1)C(=O)C1=C(O)C2CCC(C2)C1=O)=NN
C25H34N4O4
null
null
2-cyclohexyl-3-(5-hydrazinylidenehexyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H23ClN4/c1-2-3-5-8-19-11-12-21(22(24)15-19)23(17-28-14-13-25-18-28)27-26-16-20-9-6-4-7-10-20/h4,6-7,9-15,18,26H,2-3,16-17H2,1H3
ASXJCGYFCJDQTN-UHFFFAOYSA-N
CCCC#CC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)=NNCC1=CC=CC=C1
C23H23ClN4
null
null
1-[2-(2-benzylhydrazin-1-ylidene)-2-[2-chloro-4-(pent-1-yn-1-yl)phenyl]ethyl]-1H-imidazole
null
null
null
InChI=1S/C23H18F7N3O2S/c1-2-36-18-16(23(28,29)30)10-9-15(17(18)24)20(34)33(11-22(25,26)27)21-32-31-19(35-21)14-7-5-13(6-8-14)12-3-4-12/h5-10,12H,2-4,11H2,1H3
ASXMJVJGTKKGAQ-UHFFFAOYSA-N
CCSC1=C(C=CC(C(=O)N(CC(F)(F)F)C2=NN=C(O2)C2=CC=C(C=C2)C2CC2)=C1F)C(F)(F)F
C23H18F7N3O2S
null
null
N-[5-(4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-3-(ethylsulfanyl)-2-fluoro-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C37H39NO8S/c1-36(2,3)30-18-17-25(20-29(30)28-15-10-14-27-26-13-7-8-16-32(26)45-33(27)28)47(42,43)24-12-9-11-23(19-24)21-44-22-31(34(39)40)38-35(41)46-37(4,5)6/h7-20,31H,21-22H2,1-6H3,(H,38,41)(H,39,40)/t31-/m0/s1
ASXOEMJXEURDTJ-HKBQPEDESA-N
CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC(=C1)[S](=O)(=O)C1=CC(C2=C3OC4=CC=CC=C4C3=CC=C2)=C(C=C1)C(C)(C)C)C(O)=O
C37H39NO8S
CC(C)(C)OC(=O)NC(COCC1=CC=CC(=C1)S(=O)(=O)C1=CC(C2=C3OC4=CC=CC=C4C3=CC=C2)=C(C=C1)C(C)(C)C)C(O)=O
null
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{[3-(4-tert-butyl-3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}benzenesulfonyl)phenyl]methoxy}propanoic acid
null
null
null
InChI=1S/C18H25NO3/c1-5-12-8-6-10-18-11-7-9-13(18)14(12)19(15(18)20)16(21)22-17(2,3)4/h13-14H,1,6-11H2,2-4H3
ASXPRAFAIWTETL-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2C3CCCC3(CCCC2=C=C)C1=O
C18H25NO3
CC(C)(C)OC(=O)N1C2C3CCCC3(CCCC2=C=C)C1=O
null
tert-butyl 7-ethenylidene-11-oxo-12-azatricyclo[4.4.2.0¹,⁵]dodecane-12-carboxylate
null
null
null
InChI=1S/C18H16N4O4S2/c1-11-10-16(23)19-20-18(11)12-2-4-13(5-3-12)22-28(24,25)17-7-6-15(27-17)14-8-9-26-21-14/h2-9,11,22H,10H2,1H3,(H,19,23)
ASXPREFRADTLIR-UHFFFAOYSA-N
CC1CC(=O)NN=C1C1=CC=C(N[S](=O)(=O)C2=CC=C(S2)C2=NOC=C2)C=C1
C18H16N4O4S2
CC1CC(=O)NN=C1C1=CC=C(NS(=O)(=O)C2=CC=C(S2)C2=NOC=C2)C=C1
null
N-[4-(4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
null
null
null
InChI=1S/C22H16F3N7O2/c1-13-20(15-8-6-14(10-26)7-9-15)27-11-19(28-13)34-12-16-17(22(23,24)25)4-3-5-18(16)32-21(33)31(2)29-30-32/h3-9,11H,12H2,1-2H3
ASXUAEHINHJCTO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(C)=C(N=C2)C2=CC=C(C=C2)C#N)C(=CC=C1)C(F)(F)F
C22H16F3N7O2
null
null
4-(3-methyl-5-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy}pyrazin-2-yl)benzonitrile
null
null
null
InChI=1S/C27H33NO3/c1-7-8-17-27(18-16-24(30-5)20-12-10-9-11-13-20)23-19-21(26(2,3)4)14-15-22(23)25(29)28(27)31-6/h9-15,19,24H,7-8,17H2,1-6H3
ASXXHQRVLXLCTD-UHFFFAOYSA-N
CCCCC1(C#CC(OC)C2=CC=CC=C2)N(OC)C(=O)C2=CC=C(C=C12)C(C)(C)C
C27H33NO3
null
null
3-butyl-5-tert-butyl-2-methoxy-3-(3-methoxy-3-phenylprop-1-yn-1-yl)-2,3-dihydro-1H-isoindol-1-one
null
null
null