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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/C20H11BrF3N3O2/c1-10-8-25-9-17(24)18(10)27-20(28)29-19(26-27)11-2-3-16(21)15(6-11)12-4-13(22)7-14(23)5-12/h2-9H,1H3
BCDDTTNMWYGVIF-UHFFFAOYSA-N
CC1=CN=CC(F)=C1N1N=C(OC1=O)C1=CC(=C(Br)C=C1)C1=CC(F)=CC(F)=C1
C20H11BrF3N3O2
null
null
5-{6-bromo-3',5'-difluoro-[1,1'-biphenyl]-3-yl}-3-(3-fluoro-5-methylpyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C35H46N4O6S2/c1-25(2)23-39(47(44,45)31-18-14-27(4)15-19-31)29(24-40)9-7-8-20-36-35(41)34(21-28-22-37-33-11-6-5-10-32(28)33)38-46(42,43)30-16-12-26(3)13-17-30/h5-6,10-19,22,25,29,34,37-38,40H,7-9,20-21,23-24H2,1-4H3,(H,36,41)/t29-,34-/m0/s1
BCDFZBYOECLTPX-DODOAAEWSA-N
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C
C35H46N4O6S2
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C
(2S)-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
(2S)-N-[(5S)-6-hydroxy-5-[N-(2-methylpropyl)4-methylbenzenesulfonamido]hexyl]-3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanamide
{"intermediateNodes":["CHEMONTID:0003276","CHEMONTID:0004517"],"alternativeParents":["CHEMONTID:0000183","CHEMONTID:0002309","CHEMONTID:0004196","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002257","CHEMONTID:0001585","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0001663","CHEMONTID:0004...
null
null
InChI=1S/C19H15N3S2/c1-12-6-3-8-14(20-12)19-21-13-7-4-9-15(23-2)17(13)18(22-19)16-10-5-11-24-16/h3-11H,1-2H3
BCDHVZBYESFYFZ-UHFFFAOYSA-N
CSC1=CC=CC2=C1C(=NC(=N2)C1=CC=CC(C)=N1)C1=CC=CS1
C19H15N3S2
null
null
2-(6-methylpyridin-2-yl)-5-(methylsulfanyl)-4-(thiophen-2-yl)quinazoline
null
null
null
InChI=1S/C16H11ClF5N5O4S/c17-9-6-24-27(7-9)12-2-1-11(32(23,29)30)14(25-12)26-4-3-10(5-13(26)28)31-8-15(18,19)16(20,21)22/h1-7H,8H2,(H2,23,29,30)
BCDJGZCTEKPPDC-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C(C=C1)N1C=C(Cl)C=N1)N1C=CC(OCC(F)(F)C(F)(F)F)=CC1=O
C16H11ClF5N5O4S
null
null
6'-(4-chloro-1H-pyrazol-1-yl)-2-oxo-4-(2,2,3,3,3-pentafluoropropoxy)-2H-[1,2'-bipyridine]-3'-sulfonamide
null
null
null
InChI=1S/C34H40FN7O3S/c1-34(2,3)45-33(43)41-24-15-16-25(41)18-22(17-24)20-11-13-23(14-12-20)37-32-36-19-26-29(35)30(21-9-10-21)42(31(26)39-32)28-8-6-7-27(38-28)40-46(4,5)44/h6-8,11-14,19,21-22,24-25H,9-10,15-18H2,1-5H3,(H,36,37,39)
BCDJLOHVRHEJSK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C2CCC1CC(C2)C3=CC=C(C=C3)NC4=NC=C5C(=C(N(C5=N4)C6=CC=CC(=N6)N=S(=O)(C)C)C7CC7)F
C34H40FN7O3S
CC(C)(C)OC(=O)N1C2CCC1CC(C2)C3=CC=C(C=C3)NC4=NC=C5C(=C(N(C5=N4)C6=CC=CC(=N6)N=S(=O)(C)C)C7CC7)F
tert-butyl 3-[4-[[6-cyclopropyl-7-[6-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-butyl 3-(4-{[6-cyclopropyl-7-(6-{[dimethyl(oxo)-λ⁶-sulfanylidene]amino}pyridin-2-yl)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}phenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
null
null
null
InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-7-9-5-10(18-4)6-12(16)11(9)8-15/h5-6,16H,7-8H2,1-4H3
BCDLMVXZHJXJPA-UHFFFAOYSA-N
COC1=CC(O)=C2CN(CC2=C1)C(=O)OC(C)(C)C
C14H19NO4
CC(C)(C)OC(=O)N1CC2=CC(=CC(=C2C1)O)OC
tert-butyl 4-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
tert-butyl 4-hydroxy-6-methoxy-2,3-dihydro-1H-isoindole-2-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002496","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Isoindoline","Isoindole","Anisole","...
{"us":2}
null
InChI=1S/C16H31BrN5O5.ClH/c1-9-22(10-2,11-3)15(14(24)21(8)20(6)7)26-16(25)27-18-12(17)13(23)19(4)5;/h15H,9-11H2,1-8H3;1H/q+1;/p-1/b18-12-;
BCDNGWRHBGAWBR-UWRQUICRSA-M
[Cl-].CC[N+](CC)(CC)C(OC(=O)O\N=C(/Br)C(=O)N(C)C)C(=O)N(C)N(C)C
C16H31BrClN5O5
null
null
{[({[(Z)-[bromo(dimethylcarbamoyl)methylidene]amino]oxy}carbonyl)oxy](N,N',N'-trimethylhydrazinecarbonyl)methyl}triethylazanium chloride
null
null
null
InChI=1S/C23H20BrN3O4/c1-13-2-4-15(31-22-25-18-10-14(24)3-5-17(18)26-27-22)11-16(13)20-19(28)12-23(21(20)29)6-8-30-9-7-23/h2-5,10-11,29H,6-9,12H2,1H3
BCDZDWDICDXINQ-UHFFFAOYSA-N
CC1=CC=C(OC2=NC3=C(C=CC(Br)=C3)N=N2)C=C1C1=C(O)C2(CC1=O)CCOCC2
C23H20BrN3O4
null
null
3-{5-[(6-bromo-1,2,4-benzotriazin-3-yl)oxy]-2-methylphenyl}-4-hydroxy-8-oxaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C22H19ClF3N9O3S/c1-4-39(37,38)20-18(29-16-8-6-14(23)30-35(16)20)17-19(36)33(3)21-28-13(10-34(21)31-17)12-5-7-15(27-9-12)32(2)11-22(24,25)26/h5-10H,4,11H2,1-3H3
BCDZUSCXLXWICC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Cl)=NN12)C1=NN2C=C(N=C2N(C)C1=O)C1=CN=C(C=C1)N(C)CC(F)(F)F
C22H19ClF3N9O3S
null
null
2-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-4-methyl-6-{6-[methyl(2,2,2-trifluoroethyl)amino]pyridin-3-yl}-3H,4H-imidazo[1,2-b][1,2,4]triazin-3-one
null
null
null
InChI=1S/C32H44N2O6S/c1-8-38-29(35)26-19-22(4)30(40-33-26)39-28-27(25-14-15-32(28,7)31(25,5)6)34(23-17-20(2)16-21(3)18-23)41(36,37)24-12-10-9-11-13-24/h9-13,16-18,22,25-28,30,33H,8,14-15,19H2,1-7H3/t22-,25+,26-,27+,28+,30+,32-/m0/s1
BCEAGSOKRXARRM-SAWYVHMFSA-N
[H][C@@]12CC[C@@](C)([C@H](O[C@@H]3ON[C@@H](C[C@@H]3C)C(=O)OCC)[C@@H]1N(C1=CC(C)=CC(C)=C1)[S](=O)(=O)C1=CC=CC=C1)C2(C)C
C32H44N2O6S
[H]C12CCC(C)(C(OC3ONC(CC3C)C(=O)OCC)C1N(C1=CC(C)=CC(C)=C1)S(=O)(=O)C1=CC=CC=C1)C2(C)C
null
ethyl (3S,5S,6R)-6-{[(1R,2S,3R,4S)-3-[N-(3,5-dimethylphenyl)benzenesulfonamido]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy}-5-methyl-1,2-oxazinane-3-carboxylate
null
null
null
InChI=1S/C23H20N2O/c26-23-20(14-18-12-17-8-4-5-9-21(17)24-18)19-11-10-16(13-22(19)25-23)15-6-2-1-3-7-15/h1-3,6-7,10-14,24H,4-5,8-9H2,(H,25,26)/b20-14-
BCEALSZPAPLOJG-ZHZULCJRSA-N
C1CCC2=C(C1)C=C(N2)/C=C\3/C4=C(C=C(C=C4)C5=CC=CC=C5)NC3=O
C23H20N2O
O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1cc2c([nH]1)CCCC2
(3Z)-6-phenyl-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
(3Z)-6-phenyl-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Dihydroindole","Monocyclic benzene moiety","Benzenoid","...
null
null
InChI=1S/C25H24ClN3O4/c1-15(2)16-7-9-20(22(11-16)33-14-18-13-32-18)25(31)28-21-6-4-3-5-19(21)24(30)29-23-10-8-17(26)12-27-23/h3-12,15,18H,13-14H2,1-2H3,(H,28,31)(H,27,29,30)
BCEATTJZKZSXEB-UHFFFAOYSA-N
CC(C)C1=CC(=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)NC3=NC=C(C=C3)Cl)OCC4CO4
C25H24ClN3O4
CC(C)C1=CC(=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)NC3=NC=C(C=C3)Cl)OCC4CO4
N-[2-[(5-chloropyridin-2-yl)carbamoyl]phenyl]-2-(oxiran-2-ylmethoxy)-4-propan-2-ylbenzamide
N-{2-[(5-chloropyridin-2-yl)carbamoyl]phenyl}-2-[(oxiran-2-yl)methoxy]-4-(propan-2-yl)benzamide
{"intermediateNodes":["CHEMONTID:0004712"],"alternativeParents":["CHEMONTID:0000051","CHEMONTID:0001563","CHEMONTID:0000178","CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0004...
{"us":2}
null
InChI=1S/C34H45FN2O6/c1-6-10-21(3)37(25-13-14-27(35)20(2)15-25)33(38)22(4)36-18-26(24-16-28(41-5)32-29(17-24)42-19-43-32)30(34(39)40)31(36)23-11-8-7-9-12-23/h13-17,21-23,26,30-31H,6-12,18-19H2,1-5H3,(H,39,40)/t21?,22?,26-,30-,31+/m1/s1
BCEHLQVGLTWDEJ-FADCZINFSA-N
CCCC(C)N(C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1CCCCC1)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=CC(C)=C(F)C=C1
C34H45FN2O6
CCCC(C)N(C(=O)C(C)N1CC(C(C1C1CCCCC1)C(O)=O)C1=CC(OC)=C2OCOC2=C1)C1=CC(C)=C(F)C=C1
null
(2S,3R,4S)-2-cyclohexyl-1-{1-[(4-fluoro-3-methylphenyl)(pentan-2-yl)carbamoyl]ethyl}-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C7H8N2O2S/c1-11-7(10)4-2-5(8)6(12)9-3-4/h2-3H,8H2,1H3,(H,9,12)
BCEKOKBOHOFINY-UHFFFAOYSA-N
COC(=O)C1=CNC(=S)C(=C1)N
C7H8N2O2S
COC(=O)C1=CNC(=S)C(=C1)N
methyl 5-amino-6-sulfanylidene-1H-pyridine-3-carboxylate
methyl 5-amino-6-sulfanylidene-1,6-dihydropyridine-3-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001562","CHEMONTID:0000283","CHEMONTID:0003890","CHEMONTID:0000166","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000004","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents...
{"no":1,"jp":3,"wo":5,"ep":8,"ca":1,"us":11}
null
InChI=1S/C26H17F5N2O3S/c27-18-2-1-3-19(28)23(18)24-32-22(12-35-24)33-13-36-21(25(33)34)11-14-4-9-17(20(29)10-14)15-5-7-16(8-6-15)37-26(30)31/h1-11,22,26H,12-13H2
BCELIRZGKVEKTP-UHFFFAOYSA-N
FC(F)SC1=CC=C(C=C1)C1=C(F)C=C(C=C2OCN(C3COC(=N3)C3=C(F)C=CC=C3F)C2=O)C=C1
C26H17F5N2O3S
null
null
5-({4'-[(difluoromethyl)sulfanyl]-2-fluoro-[1,1'-biphenyl]-4-yl}methylidene)-3-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-1,3-oxazolidin-4-one
null
null
null
InChI=1S/C36H25Cl2F3N10O8/c1-20(45-21(2)52)33(54)58-34(32(53)49-13-12-48(29(49)19-50(56)57)18-23-9-11-28(38)43-16-23)59-35(55)46-30-25(10-8-22-6-4-3-5-7-22)27(15-42)47-51(30)31-26(37)14-24(17-44-31)36(39,40)41/h3-7,9,11,14,16-17,19,34H,1,12-13,18H2,2H3,(H,45,52)(H,46,55)/b29-19+
BCETWYRURKAWFZ-VUTHCHCSSA-N
CC(=O)NC(=C)C(=O)OC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C(=O)N1CCN(CC2=CN=C(Cl)C=C2)\C1=C/[N](=O)=O
C36H25Cl2F3N10O8
CC(=O)NC(=C)C(=O)OC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)C(=O)N1CCN(CC2=CN=C(Cl)C=C2)C1=CN(=O)=O
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidin-1-yl]-2-oxoethyl 2-acetamidoprop-2-enoate
null
null
null
InChI=1S/C37H40BN3O3/c1-42-34-23-21-31(22-24-34)37-40-41(27-29-14-7-3-8-15-29)35(25-20-28-12-5-2-6-13-28)36(30-16-9-4-10-17-30)43-38(41,44-37)32-18-11-19-33(39)26-32/h2,4-6,9-13,16-26,29,35-36H,3,7-8,14-15,27,39H2,1H3
BCEWHRIWSMQUST-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=[O][B+3]2([O-]C(C(C=CC3=CC=CC=C3)[N]2(CC2CCCCC2)[N-]1)C1=CC=CC=C1)[C-]1=CC=CC(N)=C1
C37H40BN3O3
COC1=CC=C(C=C1)C1=[O][B+3]2([O-]C(C(C=CC3=CC=CC=C3)[N]2(CC2CCCCC2)[N-]1)C1=CC=CC=C1)[C-]1=CC=CC(N)=C1
null
4-(3-aminobenzen-1-uid-1-yl)-8-(cyclohexylmethyl)-2-(4-methoxyphenyl)-6-phenyl-7-(2-phenylethenyl)-1H,4H,5H,6H,7H,8H-3λ³,5λ³,8λ⁵,4λ⁷-[1,3,2]oxazaborolo[2,3-b][1,3,4,2]oxadiazaborole-4,4,4-tris(ylium)-1,5-diid-8-yl
null
null
null
InChI=1S/C17H14F2N4O3/c18-17(19)25-12-5-3-10(4-6-12)13-7-8-15(24)23(21-13)9-14-20-16(22-26-14)11-1-2-11/h3-8,11,17H,1-2,9H2
BCEXLJSJVWIPMZ-UHFFFAOYSA-N
C1CC1C2=NOC(=N2)CN3C(=O)C=CC(=N3)C4=CC=C(C=C4)OC(F)F
C17H14F2N4O3
C1CC1C2=NOC(=N2)CN3C(=O)C=CC(=N3)C4=CC=C(C=C4)OC(F)F
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(difluoromethoxy)phenyl]pyridazin-3-one
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-[4-(difluoromethoxy)phenyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C19H15N3O3/c1-22-15(13-8-14(24-2)11-20-10-13)9-16-17(19(22)23)18(21-25-16)12-6-4-3-5-7-12/h3-11H,1-2H3
BCFBEXAGUONIET-UHFFFAOYSA-N
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC(=CN=C4)OC
C19H15N3O3
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC(=CN=C4)OC
6-(5-methoxy-3-pyridinyl)-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
6-(5-methoxypyridin-3-yl)-5-methyl-3-phenyl-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002330","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Bipyridine","1,2...
{"ep":2,"us":2}
null
InChI=1S/C24H19ClF3N7O4/c25-14-5-2-8-30-21(14)35-16(9-17(33-35)24(26,27)28)22(37)32-15-7-6-13-10-31-34(19(13)18(15)20(29)36)11-39-23(38)12-3-1-4-12/h2,5-10,12H,1,3-4,11H2,(H2,29,36)(H,32,37)
BCFDMFXULIQRQL-UHFFFAOYSA-N
NC(=O)C1=C2N(COC(=O)C3CCC3)N=CC2=CC=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)(F)F
C24H19ClF3N7O4
null
null
{7-carbamoyl-6-[1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-amido]-1H-indazol-1-yl}methyl cyclobutanecarboxylate
null
null
null
InChI=1S/C21H17F4N5OS/c1-29(12-15-11-27-19(23)32-15)28-18(21(24,25)30-9-8-26-13-30)16-3-2-14(10-17(16)22)4-5-20(31)6-7-20/h2-3,8-11,13,31H,6-7,12H2,1H3
BCFKNAYMBYMEEM-UHFFFAOYSA-N
CN(CC1=CN=C(F)S1)N=C(C1=C(F)C=C(C=C1)C#CC1(O)CC1)C(F)(F)N1C=CN=C1
C21H17F4N5OS
null
null
1-{2-[4-(2,2-difluoro-1-{2-[(2-fluoro-1,3-thiazol-5-yl)methyl]-2-methylhydrazin-1-ylidene}-2-(1H-imidazol-1-yl)ethyl)-3-fluorophenyl]ethynyl}cyclopropan-1-ol
null
null
null
InChI=1S/C20H22FN7O3/c1-4-16(24-31-13-8-9-13)17-10-12(2)19(23-22-17)30-11-14-15(21)6-5-7-18(14)28-20(29)27(3)25-26-28/h5-7,10,13H,4,8-9,11H2,1-3H3
BCFOZUKHAJCOHX-UHFFFAOYSA-N
CCC(=NOC1CC1)C1=CC(C)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)N=N1
C20H22FN7O3
null
null
1-{2-[({6-[1-(cyclopropoxyimino)propyl]-4-methylpyridazin-3-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16N2/c1-2-8-15(9-3-1)10-4-5-11-16-14-19-17-12-6-7-13-18(17)20-16/h1-4,6-10,12-14H,5,11H2/b10-4+
BCFQCQDVACUKCF-ONNFQVAWSA-N
C(CC1=NC2=C(C=CC=C2)N=C1)\C=C\C1=CC=CC=C1
C18H16N2
C(CC1=NC2=C(C=CC=C2)N=C1)C=CC1=CC=CC=C1
null
2-[(3E)-4-phenylbut-3-en-1-yl]quinoxaline
null
null
null
InChI=1S/C28H29F4NO3/c1-16-5-3-4-6-21(16)19-8-7-17(2)22(14-19)24-23(34)15-20(25(24)35)13-18-9-11-33(12-10-18)27(36)28(31,32)26(29)30/h3-8,14,18,20,26,34H,9-13,15H2,1-2H3
BCFUSTOCKQWIPE-UHFFFAOYSA-N
CC1=CC=C(C=C1C1=C(O)CC(CC2CCN(CC2)C(=O)C(F)(F)C(F)F)C1=O)C1=C(C)C=CC=C1
C28H29F4NO3
null
null
2-{2',4-dimethyl-[1,1'-biphenyl]-3-yl}-3-hydroxy-5-{[1-(2,2,3,3-tetrafluoropropanoyl)piperidin-4-yl]methyl}cyclopent-2-en-1-one
null
null
null
InChI=1S/C59H93N11O16S/c1-12-33(10)48(69-50(76)39(60)24-35-13-17-37(73)18-14-35)57(83)64-42(23-31(6)7)53(79)68-47(32(8)9)56(82)70-49(34(11)72)58(84)67-45(28-87)55(81)63-40(21-29(2)3)51(77)61-26-46(75)62-41(22-30(4)5)52(78)66-44(27-71)54(80)65-43(59(85)86)25-36-15-19-38(74)20-16-36/h13-20,29-34,39-45,47-49,71-74,87H,12,...
BCFVBCJEJNZACH-LFERDHBCSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C59H93N11O16S
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-(4-hydroxyph...
null
null
null
InChI=1S/C17H30B2O4/c1-14(2)15(3,4)21-18(20-14)13(11-12-9-10-12)19-22-16(5,6)17(7,8)23-19/h11-12H,9-10H2,1-8H3
BCGDUMBLNQGBGQ-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C(=CC1CC1)B1OC(C)(C)C(C)(C)O1
C17H30B2O4
null
null
2-[2-cyclopropyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
null
null
null
InChI=1S/C18H16Br2N2O4S/c1-5-25-18(24)26-14-13(17(23)22(4)21-15(14)19)12-10-6-8(2)9(3)7-11(10)27-16(12)20/h6-7H,5H2,1-4H3
BCGFDLUMUFUJSB-UHFFFAOYSA-N
CCOC(=O)OC1=C(C2=C(Br)SC3=CC(C)=C(C)C=C23)C(=O)N(C)N=C1Br
C18H16Br2N2O4S
null
null
3-bromo-5-(2-bromo-5,6-dimethyl-1-benzothiophen-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C27H35ClN4O4S/c1-18(2)22-10-3-4-11-24(22)30-27(34)31-25-17-37(35,36)29-15-23(25)26(33)32-12-6-8-20(16-32)13-19-7-5-9-21(28)14-19/h3-5,7,9-11,14,18,20,23,25,29H,6,8,12-13,15-17H2,1-2H3,(H2,30,31,34)
BCGIZJKDGAJLFE-UHFFFAOYSA-N
CC(C)C1=C(NC(=O)NC2C[S](=O)(=O)NCC2C(=O)N2CCCC(CC3=CC(Cl)=CC=C3)C2)C=CC=C1
C27H35ClN4O4S
null
null
1-(4-{3-[(3-chlorophenyl)methyl]piperidine-1-carbonyl}-1,1-dioxo-1λ⁶,2-thiazinan-5-yl)-3-[2-(propan-2-yl)phenyl]urea
null
null
null
InChI=1S/C40H67N13O17/c1-17(2)13-24(52-37(67)25(15-26(42)54)51-33(63)20(41)14-30(60)61)36(66)47-19(5)32(62)49-22(8-10-28(56)57)34(64)50-21(7-6-12-45-40(43)44)35(65)53-31(18(3)4)38(68)46-16-27(55)48-23(39(69)70)9-11-29(58)59/h17-25,31H,6-16,41H2,1-5H3,(H2,42,54)(H,46,68)(H,47,66)(H,48,55)(H,49,62)(H,50,64)(H,51,63)(H,52...
BCGKNKJAPBXVDP-PWWWUJKFSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O
C40H67N13O17
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]propanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]acetamido}pentanedioic acid
null
null
null
InChI=1S/C16H11BrCl2N6O/c1-3-4-26-21-7-9-8-25-15(11(18)5-10(17)16(25)22-9)14-13(19)12(6-20)24(2)23-14/h1,5,7,9H,4,8H2,2H3
BCGLPCCMZGYAEZ-UHFFFAOYSA-N
CN1N=C(C(Cl)=C1C#N)C1=C(Cl)C=C(Br)C2=NC(CN12)C=NOCC#C
C16H11BrCl2N6O
null
null
3-(8-bromo-6-chloro-2-{[(prop-2-yn-1-yloxy)imino]methyl}-2H,3H-imidazo[1,2-a]pyridin-5-yl)-4-chloro-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C16H21N5O2/c1-4-9-23-19-12-15-18-11-14(20(15)3)16(22)21(5-2)13-7-6-8-17-10-13/h6-8,10-12H,4-5,9H2,1-3H3/b19-12+
BCGMIMBYFTUKOW-XDHOZWIPSA-N
CCCO\N=C\C1=NC=C(N1C)C(=O)N(CC)C1=CN=CC=C1
C16H21N5O2
null
null
N-ethyl-1-methyl-2-[(1E)-(propoxyimino)methyl]-N-(pyridin-3-yl)-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C17H11Br2F4N5O/c18-11-8-28(27-15(11)19)9-6-12(20)13(26-7-9)3-5-25-16(29)10-2-1-4-24-14(10)17(21,22)23/h1-2,4,6-8H,3,5H2,(H,25,29)
BCGPKRGUFSPOMQ-UHFFFAOYSA-N
FC1=CC(=CN=C1CCNC(=O)C1=C(N=CC=C1)C(F)(F)F)N1C=C(Br)C(Br)=N1
C17H11Br2F4N5O
null
null
N-{2-[5-(3,4-dibromo-1H-pyrazol-1-yl)-3-fluoropyridin-2-yl]ethyl}-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C13H9ClFN5O/c14-10-3-1-4-11(12(10)15)20-7-9(18-19-20)8-21-13-16-5-2-6-17-13/h1-7H,8H2
BCGUPHXAJRGPCE-UHFFFAOYSA-N
C1=CC(=C(C(=C1)Cl)F)N2C=C(N=N2)COC3=NC=CC=N3
C13H9ClFN5O
C1=CC(=C(C(=C1)Cl)F)N2C=C(N=N2)COC3=NC=CC=N3
2-[[1-(3-chloro-2-fluorophenyl)triazol-4-yl]methoxy]pyrimidine
2-{[1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazol-4-yl]methoxy}pyrimidine
null
null
null
InChI=1S/C9H12Cl4N3O2P.C6H12N3P.2Cl.Pt/c10-6(11)8(17)15-1-14-2-16(9(18)7(12)13)5-19(3-14)4-15;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h6-7H,1-5H2;1-6H2;;;/q;;2*-1;+2
BCGXLAGAKRAVMA-UHFFFAOYSA-N
ClC(Cl)C(=O)N1CN2CN(C[P](C2)(C1)[Pt++]([Cl-])([Cl-])[P]12CN3CN(CN(C3)C1)C2)C(=O)C(Cl)Cl
C15H24Cl6N6O2P2Pt
ClC(Cl)C(=O)N1CN2CN(C[P](C2)(C1)[Pt++]([Cl-])([Cl-])[P]12CN3CN(CN(C3)C1)C2)C(=O)C(Cl)Cl
null
null
null
null
null
InChI=1S/C26H43NO2/c1-19-23(15-13-11-9-7-8-10-12-14-18-26(4,5)6)25(29-21(3)28)24(20(2)27-19)22-16-17-22/h22H,7-18H2,1-6H3
BCGYNQLPLFNCPC-UHFFFAOYSA-N
CC(=O)OC1=C(CCCCCCCCCCC(C)(C)C)C(C)=NC(C)=C1C1CC1
C26H43NO2
null
null
3-cyclopropyl-5-(11,11-dimethyldodecyl)-2,6-dimethylpyridin-4-yl acetate
null
null
null
InChI=1S/C17H14ClF3N6O2/c18-14-6-10(7-15(26-22)27(14)28)13-4-5-23-16(25-13)24-11-2-1-3-12(8-11)29-9-17(19,20)21/h1-8,26H,9,22H2,(H,23,24,25)
BCGYQRQYQVIDKK-UHFFFAOYSA-N
NNC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
C17H14ClF3N6O2
null
null
2-chloro-6-hydrazinyl-4-(2-{[3-(2,2,2-trifluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C17H23FN2O2/c1-11-12(15-13(18)7-6-10-19-15)8-9-14(11)20(5)16(21)22-17(2,3)4/h6-7,10,14H,8-9H2,1-5H3
BCHFAAVIXKOYAW-UHFFFAOYSA-N
CN(C1CCC(=C1C)C1=C(F)C=CC=N1)C(=O)OC(C)(C)C
C17H23FN2O2
CN(C1CCC(=C1C)C1=C(F)C=CC=N1)C(=O)OC(C)(C)C
null
tert-butyl N-[3-(3-fluoropyridin-2-yl)-2-methylcyclopent-2-en-1-yl]-N-methylcarbamate
null
null
null
InChI=1S/C43H75N11O12S/c1-21(2)19-29(39(61)53-34(23(5)6)41(63)52-30(43(65)66)20-22(3)4)51-36(58)24(7)47-37(59)27(13-15-33(46)56)50-38(60)28(16-18-67-9)49-35(57)25(8)48-40(62)31-11-10-17-54(31)42(64)26(44)12-14-32(45)55/h21-31,34H,10-20,44H2,1-9H3,(H2,45,55)(H2,46,56)(H,47,59)(H,48,62)(H,49,57)(H,50,60)(H,51,58)(H,52,63...
BCHFYUICNCVKPZ-JSPIMOTESA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C43H75N11O12S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C16H11F3N4O5/c1-25-10-6-20-11(14-21-5-9(7-24)27-14)13(12(10)26-2)28-15-22-3-8(4-23-15)16(17,18)19/h3-7H,1-2H3
BCHHTPMESYCMFX-UHFFFAOYSA-N
COC1=C(OC)C(OC2=NC=C(C=N2)C(F)(F)F)=C(N=C1)C1=NC=C(O1)C=O
C16H11F3N4O5
null
null
2-(4,5-dimethoxy-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}pyridin-2-yl)-1,3-oxazole-5-carbaldehyde
null
null
null
InChI=1S/C24H19Cl2NO2/c1-27-22-11-3-2-10-21(22)24(29,23(27)28)20(17-7-5-9-19(26)15-17)13-12-16-6-4-8-18(25)14-16/h2-15,20,29H,1H3/b13-12+/t20-,24-/m0/s1
BCHHXJFVKRKCJU-MVQJUHJISA-N
CN1C2=CC=CC=C2[C@@](O)([C@@H](\C=C\C2=CC(Cl)=CC=C2)C2=CC(Cl)=CC=C2)C1=O
C24H19Cl2NO2
null
null
(3S)-3-[(1S,2E)-1,3-bis(3-chlorophenyl)prop-2-en-1-yl]-3-hydroxy-1-methyl-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C22H26O6/c1-13-7-9-15(10-8-13)21-26-18-12-25-22(16-6-4-3-5-14(16)2)28-20(18)19(27-21)17(24)11-23/h3-10,17-24H,11-12H2,1-2H3
BCHLJFLQGTWOJY-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2OC3COC(OC3C(O2)C(CO)O)C4=CC=CC=C4C
C22H26O6
CC1=CC=C(C=C1)C2OC3COC(OC3C(O2)C(CO)O)C4=CC=CC=C4C
1-[6-(2-methylphenyl)-2-(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
1-[6-(2-methylphenyl)-2-(4-methylphenyl)-hexahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
null
null
null
InChI=1S/C20H20N2O5/c23-19-17-7-3-4-8-18(17)20(24)21(19)13-5-1-2-6-14-27-16-11-9-15(10-12-16)22(25)26/h3-4,7-12H,1-2,5-6,13-14H2
BCHMFGAEOVIDRK-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCOC3=CC=C(C=C3)[N+](=O)[O-]
C20H20N2O5
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCOC3=CC=C(C=C3)[N+](=O)[O-]
2-[6-(4-nitrophenoxy)hexyl]isoindole-1,3-dione
2-[6-(4-nitrophenoxy)hexyl]-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C16H20N2O7S/c1-3-7-26(23,24)9-18-15(22)10(8-17-16(18)25-2)14(21)13-11(19)5-4-6-12(13)20/h8,19H,3-7,9H2,1-2H3
BCHNHWMVEUOHOE-UHFFFAOYSA-N
CCC[S](=O)(=O)CN1C(OC)=NC=C(C(=O)C2=C(O)CCCC2=O)C1=O
C16H20N2O7S
null
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-methoxy-3-[(propane-1-sulfonyl)methyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C19H10ClF4N3/c1-10-4-2-5-11(8-10)15-14(9-25)26-27-18(20)17(15)16-12(19(22,23)24)6-3-7-13(16)21/h2-8H,1H3
BCHNPGVYKQOIEO-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1=C(N=NC(Cl)=C1C1=C(C=CC=C1F)C(F)(F)F)C#N
C19H10ClF4N3
null
null
6-chloro-5-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(3-methylphenyl)pyridazine-3-carbonitrile
null
null
null
InChI=1S/C22H26FN7O2/c1-3-19-26-21(30(28-19)18-6-4-5-17(23)16(18)14-24-2)22(31)27-20-8-7-15(13-25-20)29-9-11-32-12-10-29/h4-8,13,24H,3,9-12,14H2,1-2H3,(H,25,27,31)
BCHOWEGSQPHSNR-UHFFFAOYSA-N
CCC1=NN(C(=N1)C(=O)NC1=CC=C(C=N1)N1CCOCC1)C1=C(CNC)C(F)=CC=C1
C22H26FN7O2
CCC1=NN(C(=N1)C(=O)NC1=CC=C(C=N1)N1CCOCC1)C1=C(CNC)C(F)=CC=C1
null
3-ethyl-1-{3-fluoro-2-[(methylamino)methyl]phenyl}-N-[5-(morpholin-4-yl)pyridin-2-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C15H9F4N5O/c16-7-1-9(17)11-8(5-25-10(11)2-7)12(13(18)19)23-15-22-4-6(3-20)14(21)24-15/h1-2,4-5,12-13H,(H3,21,22,23,24)
BCHQWYBVGLSVTQ-UHFFFAOYSA-N
NC1=NC(NC(C(F)F)C2=COC3=CC(F)=CC(F)=C23)=NC=C1C#N
C15H9F4N5O
null
null
4-amino-2-{[1-(4,6-difluoro-1-benzofuran-3-yl)-2,2-difluoroethyl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C10H12N4O4/c1-16-10-8-9(11-4-12-10)14(5-13-8)6-3-17-7(2-15)18-6/h4-7,15H,2-3H2,1H3/t6-,7+/m1/s1
BCHSZIJLJINNKF-RQJHMYQMSA-N
COC1=NC=NC2=C1N=CN2[C@H]3CO[C@@H](O3)CO
C10H12N4O4
COC1=NC=NC2=C1N=CN2C3COC(O3)CO
[(2S,4R)-4-(6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methanol
[(2S,4R)-4-(6-methoxy-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000075","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000246","intermediateNodes":[...
null
null
InChI=1S/C20H18F3N7O4S/c1-3-35(33,34)18-16(27-14-6-11(7-25-30(14)18)17(31)26-13-4-5-13)29-10(2)15-24-8-12(20(21,22)23)9-28(15)19(29)32/h6-9,13H,3-5H2,1-2H3,(H,26,31)
BCHUKCVRJJVAGU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C(=O)NC1CC1)N1C(C)=C2N=CC(=CN2C1=O)C(F)(F)F
C20H18F3N7O4S
null
null
N-cyclopropyl-3-(ethanesulfonyl)-2-[8-methyl-6-oxo-3-(trifluoromethyl)-6H,7H-imidazo[1,5-a]pyrimidin-7-yl]imidazo[1,2-b]pyridazine-7-carboxamide
null
null
null
InChI=1S/C8H12O2/c1-5-8(6(2)3)10-7(4)9/h5,8H,1-2H2,3-4H3
BCHZOVZQSDFDQW-UHFFFAOYSA-N
CC(=C)C(C=C)OC(=O)C
C8H12O2
CC(=C)C(C=C)OC(=O)C
2-methylpenta-1,4-dien-3-yl acetate
2-methylpenta-1,4-dien-3-yl acetate
null
{"ep":3,"us":2}
null
InChI=1S/C22H36O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h10-12,15,17-21,23-24H,3-9,13-14H2,1-2H3,(H,25,26)
BCIDIDUVRILFJK-UHFFFAOYSA-N
CCCCC(C)C(O)C=CC1C(O)CC2C=C(CCCCC(O)=O)CC12
C22H36O4
null
null
5-[5-hydroxy-6-(3-hydroxy-4-methyloct-1-en-1-yl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
null
null
null
InChI=1S/C24H25ClN4O6/c1-12(2)34-16(15-8-6-5-7-13(15)3)11-28-23-17(18(25)19(35-23)21-27-9-10-33-21)22(31)29(24(28)32)14(4)20(26)30/h5-10,12,14,16H,11H2,1-4H3,(H2,26,30)
BCIHTYLJQVUIAQ-UHFFFAOYSA-N
CC(C)OC(CN1C2=C(C(Cl)=C(O2)C2=NC=CO2)C(=O)N(C(C)C(N)=O)C1=O)C1=C(C)C=CC=C1
C24H25ClN4O6
null
null
2-{5-chloro-1-[2-(2-methylphenyl)-2-(propan-2-yloxy)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-furo[2,3-d]pyrimidin-3-yl}propanamide
null
null
null
InChI=1S/C16H20INO4/c17-15-10-16(11-15,12-15)22-8-4-3-7-21-14(20)9-18-6-2-1-5-13(18)19/h1-2,5-6H,3-4,7-12H2
BCIOXSIEEHDRTP-UHFFFAOYSA-N
IC12CC(C1)(C2)OCCCCOC(=O)CN1C=CC=CC1=O
C16H20INO4
IC12CC(C1)(C2)OCCCCOC(=O)CN1C=CC=CC1=O
null
4-({3-iodobicyclo[1.1.1]pentan-1-yl}oxy)butyl 2-(2-oxo-1,2-dihydropyridin-1-yl)acetate
null
null
null
InChI=1S/C16H10F2O/c1-9(19)13-7-5-11-3-2-10-4-6-12(17)8-14(10)15(11)16(13)18/h2-8H,1H3
BCIQDFVYQYBIFJ-UHFFFAOYSA-N
CC(=O)C1=C(C2=C(C=CC3=C2C=C(C=C3)F)C=C1)F
C16H10F2O
CC(=O)C1=C(C2=C(C=CC3=C2C=C(C=C3)F)C=C1)F
1-(4,6-difluorophenanthren-3-yl)ethanone
1-(4,6-difluorophenanthren-3-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000119","CHEMONTID:0003671","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000025","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic co...
null
null
InChI=1S/C16H14F3N3O2/c1-20-15(23)22(2)13-9-5-4-8-21-14(9)24-11-7-3-6-10(12(11)13)16(17,18)19/h3-8,13H,1-2H3,(H,20,23)
BCIRIVLURVTDBA-UHFFFAOYSA-N
CNC(=O)N(C)C1C2=C(N=CC=C2)OC3=CC=CC(=C13)C(F)(F)F
C16H14F3N3O2
CNC(=O)N(C)C1c2cccnc2Oc2cccc(C(F)(F)F)c21
1,3-dimethyl-1-[6-(trifluoromethyl)-5H-chromeno[2,3-b]pyridin-5-yl]urea
1,3-dimethyl-1-[6-(trifluoromethyl)-5H-chromeno[2,3-b]pyridin-5-yl]urea
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0002111","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"...
null
null
InChI=1S/C19H9IN8O/c20-15-9-24-19(25-10-15)29-17-5-12(6-21)4-14(7-22)18(17)28-11-16(26-27-28)13-2-1-3-23-8-13/h1-5,8-11H
BCISWSAXVDRAIJ-UHFFFAOYSA-N
IC1=CN=C(OC2=C(N3C=C(N=N3)C3=CN=CC=C3)C(=CC(=C2)C#N)C#N)N=C1
C19H9IN8O
IC1=CN=C(OC2=C(N3C=C(N=N3)C3=CN=CC=C3)C(=CC(=C2)C#N)C#N)N=C1
null
5-[(5-iodopyrimidin-2-yl)oxy]-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]benzene-1,3-dicarbonitrile
null
null
null
InChI=1S/C16H18FNO3/c1-3-15(19)18-10-11(5-4-6-16(20)21-2)13-9-12(17)7-8-14(13)18/h3,7-9,11H,1,4-6,10H2,2H3
BCIWTYJZQUYMHL-UHFFFAOYSA-N
COC(=O)CCCC1CN(C(=O)C=C)C2=CC=C(F)C=C12
C16H18FNO3
COC(=O)CCCC1CN(C2=C1C=C(C=C2)F)C(=O)C=C
methyl 4-(5-fluoro-1-prop-2-enoyl-2,3-dihydroindol-3-yl)butanoate
methyl 4-[5-fluoro-1-(prop-2-enoyl)-2,3-dihydro-1H-indol-3-yl]butanoate
null
null
null
InChI=1S/C22H32N6O6/c1-12(2)19(20(30)25-32)28(10-17(23)29)21(31)22(7-6-8-22)16-9-18(34-26-16)33-11-15-13(3)24-27(5)14(15)4/h9,12,19,32H,6-8,10-11H2,1-5H3,(H2,23,29)(H,25,30)/t19-/m1/s1
BCJBZDQQKRVHNN-LJQANCHMSA-N
CC(C)[C@@H](N(CC(N)=O)C(=O)C1(CCC1)C1=NOC(OCC2=C(C)N(C)N=C2C)=C1)C(=O)NO
C22H32N6O6
CC(C)C(N(CC(N)=O)C(=O)C1(CCC1)C1=NOC(OCC2=C(C)N(C)N=C2C)=C1)C(=O)NO
null
(2R)-2-[N-(carbamoylmethyl)-1-(1-{5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methoxy]-1,2-oxazol-3-yl}cyclobutyl)formamido]-N-hydroxy-3-methylbutanamide
null
null
null
InChI=1S/C19H19BrF5N5O4S/c1-4-29(9-18(21,22)19(23,24)25)17-26-7-10(15(32)28(17)3)14-16(35(33,34)5-2)30-8-11(20)12(31)6-13(30)27-14/h6-8,31H,4-5,9H2,1-3H3
BCJBZZWEPQAXHJ-UHFFFAOYSA-N
CCN(CC(F)(F)C(F)(F)F)C1=NC=C(C2=C(N3C=C(Br)C(O)=CC3=N2)[S](=O)(=O)CC)C(=O)N1C
C19H19BrF5N5O4S
null
null
5-[6-bromo-3-(ethanesulfonyl)-7-hydroxyimidazo[1,2-a]pyridin-2-yl]-2-[ethyl(2,2,3,3,3-pentafluoropropyl)amino]-3-methyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H13BrF3N3O3S/c1-24-17(29-18(20,21)22)9-14(23-24)11-6-7-16(13(19)8-11)28-10-12-4-2-3-5-15(12)25(26)27/h2-9H,10H2,1H3
BCJCELKUSDGOIN-UHFFFAOYSA-N
CN1N=C(C=C1SC(F)(F)F)C1=CC(Br)=C(OCC2=C(C=CC=C2)[N](=O)=O)C=C1
C18H13BrF3N3O3S
null
null
3-{3-bromo-4-[(2-nitrophenyl)methoxy]phenyl}-1-methyl-5-[(trifluoromethyl)sulfanyl]-1H-pyrazole
null
null
null
InChI=1S/C24H20F6N6O4S/c1-4-41-21(38-12-16-13(2)6-5-7-17(16)36-22(37)35(3)33-34-36)32-31-20(23(25,26)27)19-10-14-8-9-15(11-18(14)39-19)40-24(28,29)30/h5-11H,4,12H2,1-3H3
BCJDVAZCNGTHIJ-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=CC2=CC=C(OC(F)(F)F)C=C2O1)C(F)(F)F
C24H20F6N6O4S
null
null
1-(2-{[(ethylsulfanyl)(2-{2,2,2-trifluoro-1-[6-(trifluoromethoxy)-1-benzofuran-2-yl]ethylidene}hydrazin-1-ylidene)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H19F2N7O3S/c1-10-6-5-7-13(27-18(28)26(3)24-25-27)12(10)8-29-17(16(19)20)22-21-11(2)15-14(31-4)9-30-23-15/h5-7,9,16H,8H2,1-4H3
BCJDXTOKMBMLEO-UHFFFAOYSA-N
CSC1=CON=C1C(C)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F
C18H19F2N7O3S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl 2,2-difluoro-N-{1-[4-(methylsulfanyl)-1,2-oxazol-3-yl]ethylidene}ethanehydrazonate
null
null
null
InChI=1S/C27H34ClF2N3O/c1-4-6-8-18(3)12-21-13-19-10-11-20(14-23(19)26(30)33-21)27-31-15-22(16-32-27)34-17-24(28)25(29)9-7-5-2/h10-11,13-16,18,24-25H,4-9,12,17H2,1-3H3
BCJHZOMTUGZXRZ-UHFFFAOYSA-N
CCCCC(C)CC1=CC2=C(C=C(C=C2)C2=NC=C(OCC(Cl)C(F)CCCC)C=N2)C(F)=N1
C27H34ClF2N3O
null
null
7-{5-[(2-chloro-3-fluoroheptyl)oxy]pyrimidin-2-yl}-1-fluoro-3-(2-methylhexyl)isoquinoline
null
null
null
InChI=1S/C37H50O4S2/c1-22(2)27-16-14-24(5)19-30(27)40-36(38)34-29(32-13-10-18-42-32)21-33(26-11-8-7-9-12-26)43-35(34)37(39)41-31-20-25(6)15-17-28(31)23(3)4/h7-13,18,21-25,27-31,34-35H,14-17,19-20H2,1-6H3/t24-,25-,27+,28+,29-,30-,31-,34+,35+/m1/s1
BCJIIPRVWJSLJI-KTGIYKAWSA-N
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2[C@H](C=C(S[C@@H]2C(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C4=CC=CC=C4)C5=CC=CS5)C(C)C
C37H50O4S2
CC1CCC(C(C1)OC(=O)C2C(C=C(SC2C(=O)OC3CC(CCC3C(C)C)C)C4=CC=CC=C4)C5=CC=CS5)C(C)C
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3R,4R)-6-phenyl-4-thiophen-2-yl-3,4-dihydro-2H-thiopyran-2,3-dicarboxylate
2,3-bis[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl] (2S,3R,4R)-6-phenyl-4-(thiophen-2-yl)-3,4-dihydro-2H-thiopyran-2,3-dicarboxylate
{"alternativeParents":["CHEMONTID:0001563","CHEMONTID:0001401","CHEMONTID:0001895","CHEMONTID:0000346","CHEMONTID:0002279","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002352","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000051","intermediateNodes":[...
null
null
InChI=1S/C130H201N33O30/c1-17-74(12)105(157-102(171)68-143-110(174)88(58-69(2)3)151-118(182)93(62-80-36-23-19-24-37-80)150-109(173)76(14)145-123(187)107(78(16)165)160-122(186)104(73(10)11)159-124(188)106(77(15)164)158-101(170)66-140-99(168)65-141-112(176)91(61-79-34-21-18-22-35-79)156-121(185)103(133)72(8)9)127(191)162...
BCJSFBFESHEPKA-FXCGIIGHSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H...
C130H201N33O30
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-phenylpropanamido]acetamido}acetamido)-3-hydroxybutanamido]-3-methylbutanamido]-3-hydroxybutan...
null
null
null
InChI=1S/C58H42N2O/c1-58(2)53-20-12-11-19-51(53)52-35-34-48(38-54(52)58)60(46-30-25-41(26-31-46)39-13-5-3-6-14-39)47-32-27-42(28-33-47)40-21-23-43(24-22-40)49-17-9-10-18-50(49)45-29-36-56-55(37-45)59-57(61-56)44-15-7-4-8-16-44/h3-38H,1-2H3
BCJVRWLFTXBSHJ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=C2OC(=NC2=C1)C1=CC=CC=C1
C58H42N2O
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=CC=C2OC(=NC2=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-4-yl}-9,9-dimethyl-N-{4-[2'-(2-phenyl-1,3-benzoxazol-5-yl)-[1,1'-biphenyl]-4-yl]phenyl}-9H-fluoren-2-amine
null
null
null
InChI=1S/C28H19F2N3O6S/c1-15-10-26(34)38-23-13-24(22(33(36)37)11-20(15)23)39-27(35)14-31-28-32-21(16-2-6-18(29)7-3-16)12-25(40-28)17-4-8-19(30)9-5-17/h2-13,28,31H,14H2,1H3
BCJWDNRVIXNHTO-UHFFFAOYSA-N
CC1=CC(=O)OC2=CC(=C(C=C12)[N+](=O)[O-])OC(=O)CNC3N=C(C=C(S3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
C28H19F2N3O6S
CC1=CC(=O)OC2=CC(=C(C=C12)[N+](=O)[O-])OC(=O)CNC3N=C(C=C(S3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
(4-methyl-6-nitro-2-oxochromen-7-yl) 2-[[4,6-bis(4-fluorophenyl)-2H-1,3-thiazin-2-yl]amino]acetate
4-methyl-6-nitro-2-oxo-2H-chromen-7-yl 2-{[4,6-bis(4-fluorophenyl)-2H-1,3-thiazin-2-yl]amino}acetate
null
null
null
InChI=1S/C24H22N8O4S/c1-36-14-21-26-9-10-31(21)16-5-3-15(4-6-16)29-24(33)20-12-22(37(2,34)35)30-32(20)17-11-18-19(28-13-17)7-8-27-23(18)25/h3-13H,14H2,1-2H3,(H2,25,27)(H,29,33)
BCJWQXZWFWTKSV-UHFFFAOYSA-N
COCC1=NC=CN1C1=CC=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=CN=C3N)N=C2)[S](C)(=O)=O)C=C1
C24H22N8O4S
COCC1=NC=CN1C1=CC=C(NC(=O)C2=CC(=NN2C2=CC3=C(C=CN=C3N)N=C2)S(C)(=O)=O)C=C1
null
1-(5-amino-1,6-naphthyridin-3-yl)-3-methanesulfonyl-N-{4-[2-(methoxymethyl)-1H-imidazol-1-yl]phenyl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C37H41NO11/c1-3-34(40)46-23-7-5-21-44-30-13-9-27(10-14-30)36(42)48-32-17-18-33(29(25-32)26-38-19-20-39)49-37(43)28-11-15-31(16-12-28)45-22-6-8-24-47-35(41)4-2/h3-4,9-18,25,38-39H,1-2,5-8,19-24,26H2
BCJXJUZAAPKLAC-UHFFFAOYSA-N
OCCNCC1=C(OC(=O)C2=CC=C(OCCCCOC(=O)C=C)C=C2)C=CC(OC(=O)C2=CC=C(OCCCCOC(=O)C=C)C=C2)=C1
C37H41NO11
null
null
2-{[(2-hydroxyethyl)amino]methyl}-4-{4-[4-(prop-2-enoyloxy)butoxy]benzoyloxy}phenyl 4-[4-(prop-2-enoyloxy)butoxy]benzoate
null
null
null
InChI=1S/C21H28N6O3/c1-3-27-20-17(12-23-27)19(25-14-4-6-29-7-5-14)16(11-22-20)18-10-21(30-26-18)8-15(9-21)24-13(2)28/h11-12,14-15H,3-10H2,1-2H3,(H,22,25)(H,24,28)
BCJYVTFXZWEYDA-UHFFFAOYSA-N
CCN1C2=NC=C(C(=C2C=N1)NC3CCOCC3)C4=NOC5(C4)CC(C5)NC(=O)C
C21H28N6O3
CCN1C2=NC=C(C(=C2C=N1)NC3CCOCC3)C4=NOC5(C4)CC(C5)NC(=O)C
N-[7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
N-(7-{1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-5-yl}-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl)acetamide
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0002012","CHEMONTID:0000087","CHEMONTID:0002211","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ca":2,"ep":1,"us":1}
null
InChI=1S/C22H32N4O/c1-24(2)11-3-4-12-25-13-6-7-18(16-25)26-14-10-17-15-23-22(27)19-8-5-9-20(26)21(17)19/h5,8-9,15,18H,3-4,6-7,10-14,16H2,1-2H3,(H,23,27)
BCJZHBPVYFUHFZ-UHFFFAOYSA-N
CN(C)CCCCN1CCCC(C1)N1CCC2=CNC(=O)C3=CC=CC1=C23
C22H32N4O
null
null
2-{1-[4-(dimethylamino)butyl]piperidin-3-yl}-2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,9,11-tetraen-8-one
null
null
null
InChI=1S/C15H18FN3O/c1-12(7-8-20)5-6-15-11-19(18-17-15)10-13-3-2-4-14(16)9-13/h2-4,7,9,11,20H,5-6,8,10H2,1H3/b12-7+
BCJZOXYYLCBMOA-KPKJPENVSA-N
C\C(CCC1=CN(CC2=CC(F)=CC=C2)N=N1)=C/CO
C15H18FN3O
CC(=CCO)CCC1=CN(N=N1)CC2=CC(=CC=C2)F
(E)-5-[1-[(3-fluorophenyl)methyl]triazol-4-yl]-3-methylpent-2-en-1-ol
(2E)-5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-methylpent-2-en-1-ol
null
null
null
InChI=1S/C19H14F2N2O2/c1-2-9-25-19(24)10-15(13-7-8-18(21)23-12-13)16(11-22)14-5-3-4-6-17(14)20/h1,3-8,12,15-16H,9-10H2/t15-,16-/m1/s1
BCKAHHHGRQPIDA-HZPDHXFCSA-N
FC1=NC=C(C=C1)[C@@H](CC(=O)OCC#C)[C@H](C#N)C1=C(F)C=CC=C1
C19H14F2N2O2
null
null
prop-2-yn-1-yl (3S,4S)-4-cyano-4-(2-fluorophenyl)-3-(6-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H28ClF4N3O5S/c1-13(2)7-18(21(34)37-12-23(3)5-4-6-36-11-23)38-17-9-16(15(26)8-14(17)25)31-20(33)10-19(24(27,28)29)32(30)22(31)35/h8-10,13,18H,4-7,11-12,30H2,1-3H3
BCKANGQRAYJAQM-UHFFFAOYSA-N
CC(C)CC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)OCC1(C)CCCOC1
C24H28ClF4N3O5S
null
null
(3-methyloxan-3-yl)methyl 2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)-4-methylpentanoate
null
null
null
InChI=1S/C16H28N3O3/c1-10(2)15(7)11(20)18-16(12(21)17-15)8-13(3,4)19(22)14(5,6)9-16/h10H,8-9H2,1-7H3,(H,17,21)(H,18,20)/t15-/m0/s1
BCKIJVUZCBARKW-HNNXBMFYSA-N
CC(C)[C@]1(C)NC(=O)C2(CC(C)(C)N([O])C(C)(C)C2)NC1=O
C16H28N3O3
CC(C)C1(C)NC(=O)C2(CC(C)(C)N([O])C(C)(C)C2)NC1=O
null
[(3S)-3,8,8,10,10-pentamethyl-2,5-dioxo-3-(propan-2-yl)-1,4,9-triazaspiro[5.5]undecan-9-yl]oxidanyl
null
null
null
InChI=1S/C46H73N11O17/c1-24(51-41(68)31(16-19-35(61)62)53-40(67)28(49)15-18-34(59)60)38(65)50-25(2)39(66)52-29(13-7-9-21-47)43(70)56-33(23-27-11-5-4-6-12-27)44(71)57-37(26(3)58)45(72)54-30(14-8-10-22-48)42(69)55-32(46(73)74)17-20-36(63)64/h4-6,11-12,24-26,28-33,37,58H,7-10,13-23,47-49H2,1-3H3,(H,50,65)(H,51,68)(H,52,66...
BCKNKAVDAZPSCF-HLSVYFIMSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C46H73N11O17
null
null
(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carboxybutanamido]propanamido]propanamido]hexanamido]-3-phenylpropanamido]-3-hydroxybutanamido]hexanamido]pentanedioic acid
null
null
null
InChI=1S/C19H25NO7S/c1-3-26-18(24)16(10-9-13(2)21)28-12-15(17(22)23)20-19(25)27-11-14-7-5-4-6-8-14/h4-8,10,13,15,21H,3,9,11-12H2,1-2H3,(H,20,25)(H,22,23)/b16-10-/t13-,15+/m0/s1
BCKQUCDGDNJBDV-AIQHZPKRSA-N
CCOC(=O)C(\SC[C@@H](NC(=O)OCC1=CC=CC=C1)C(O)=O)=C\C[C@H](C)O
C19H25NO7S
CCOC(=O)C(SCC(NC(=O)OCC1=CC=CC=C1)C(O)=O)=CCC(C)O
(2S)-3-[(Z,5S)-1-ethoxy-5-hydroxy-1-oxohex-2-en-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-{[(2Z,5S)-1-ethoxy-5-hydroxy-1-oxohex-2-en-2-yl]sulfanyl}propanoic acid
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0000324","CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0001162","CHEMONTID:0002352","CHEMONTID:0001661","CHEMONTID:0003260","CHEMONTID:0001205","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004313","...
null
null
InChI=1S/C15H15NO3/c1-10-7-14(8-10)16(11(2)18)15(19)13-5-3-12(9-17)4-6-13/h3-6,9,14H,1,7-8H2,2H3
BCKUIBGHGGMBBK-UHFFFAOYSA-N
CC(=O)N(C1CC(=C)C1)C(=O)C1=CC=C(C=O)C=C1
C15H15NO3
null
null
N-acetyl-4-formyl-N-(3-methylidenecyclobutyl)benzamide
null
null
null
InChI=1S/C18H21ClO4/c1-5-6-7-8-9-23-17-11-14(13(2)10-16(17)19)15(12-21-3)18(20)22-4/h10-12H,5,8-9H2,1-4H3/b15-12+
BCKUMOQCKIFTMA-NTCAYCPXSA-N
CCC#CCCOC1=C(Cl)C=C(C)C(=C1)C(=C/OC)\C(=O)OC
C18H21ClO4
null
null
methyl (2E)-2-[4-chloro-5-(hex-3-yn-1-yloxy)-2-methylphenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C8H3F4NOS/c9-4-1-5-7(15-3-13-5)2-6(4)14-8(10,11)12/h1-3H
BCKVQJUKPGGCKK-UHFFFAOYSA-N
FC1=C(OC(F)(F)F)C=C2SC=NC2=C1
C8H3F4NOS
null
null
5-fluoro-6-(trifluoromethoxy)-1,3-benzothiazole
null
null
null
InChI=1S/C25H11F12N/c26-22(27,28)15-6-7-20(25(35,36)37)18(11-15)21(19(12-38)13-4-2-1-3-5-13)14-8-16(23(29,30)31)10-17(9-14)24(32,33)34/h1-11H
BCKXEWKNPCETPA-UHFFFAOYSA-N
FC(F)(F)C1=CC(C(=C(C#N)C2=CC=CC=C2)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C(C=C1)C(F)(F)F
C25H11F12N
null
null
3-[2,5-bis(trifluoromethyl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-phenylprop-2-enenitrile
null
null
null
InChI=1S/C22H20O/c1-16-13-21(15-22(23-16)18-8-3-2-4-9-18)20-12-11-17-7-5-6-10-19(17)14-20/h2-14,16,22H,15H2,1H3/t16-,22-/m0/s1
BCLHSKQFVMVZOY-ZCXKWNTKSA-N
C[C@@H]1O[C@@H](CC(=C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=C1
C22H20O
null
null
(2S,6S)-6-methyl-4-(naphthalen-2-yl)-2-phenyl-3,6-dihydro-2H-pyran
null
null
null
InChI=1S/C32H36N2O7S/c1-22-9-16-28(17-10-22)42(39,40)33(3)21-31(36)34(27-15-18-29(32(37)38)30(19-27)41-23(2)35)20-24-11-13-26(14-12-24)25-7-5-4-6-8-25/h9-19,25H,4-8,20-21H2,1-3H3,(H,37,38)
BCLKNLJBDOOGPC-UHFFFAOYSA-N
CN(CC(=O)N(CC1=CC=C(C=C1)C1CCCCC1)C1=CC(OC(C)=O)=C(C=C1)C(O)=O)[S](=O)(=O)C1=CC=C(C)C=C1
C32H36N2O7S
CC1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)N(CC2=CC=C(C=C2)C3CCCCC3)C4=CC(=C(C=C4)C(=O)O)OC(=O)C
2-acetyloxy-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid
2-(acetyloxy)-4-{N-[(4-cyclohexylphenyl)methyl]-2-(N-methyl4-methylbenzenesulfonamido)acetamido}benzoic acid
null
{"jp":1,"us":1}
null
InChI=1S/C13H20O2/c1-3-15-12(14)9-10-5-4-7-13(2)8-6-11(10)13/h9,11H,3-8H2,1-2H3/b10-9+/t11-,13-/m0/s1
BCLNRBBMVNFTOG-DUOIGYQMSA-N
[H][C@@]12CC[C@]1(C)CCC\C2=C/C(=O)OCC
C13H20O2
null
null
ethyl 2-[(1R,2E,6S)-6-methylbicyclo[4.2.0]octan-2-ylidene]acetate
null
null
null
InChI=1S/C31H29ClFN3O3/c32-26-6-2-3-7-28(26)35-15-17-36(18-16-35)31(39)23-11-14-27-24(20-23)19-22(5-1-4-8-29(37)38)30(34-27)21-9-12-25(33)13-10-21/h2-3,6-7,9-14,19-20H,1,4-5,8,15-18H2,(H,37,38)
BCLOHMZMHKSQOL-UHFFFAOYSA-N
OC(=O)CCCCC1=CC2=C(C=CC(=C2)C(=O)N2CCN(CC2)C2=C(Cl)C=CC=C2)N=C1C1=CC=C(F)C=C1
C31H29ClFN3O3
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3=CC4=CC(=C(N=C4C=C3)C5=CC=C(C=C5)F)CCCCC(=O)O
5-[6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
5-{6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)quinolin-3-yl}pentanoic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002553","CHEMONTID:0002317","CHEMONTID:0001984","CHEMONTID:0003359","CHEMONTID:0000284","CHEMONTID:0003086","CHEMONTID:0003901","CHEMONTID:0001099","CHEMONTID:0001989","CHEMONTID:0000483","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:000...
{"wo":1,"us":2}
null
InChI=1S/C19H14ClF4NO2/c20-9-17(26)27-8-7-11(18-13(21)3-1-4-14(18)22)12(10-25)19-15(23)5-2-6-16(19)24/h1-6,11-12H,7-9H2/t11-,12-/m1/s1
BCLQEWUCQYOOQW-VXGBXAGGSA-N
FC1=CC=CC(F)=C1[C@H](CCOC(=O)CCl)[C@@H](C#N)C1=C(F)C=CC=C1F
C19H14ClF4NO2
null
null
(3R,4R)-4-cyano-3,4-bis(2,6-difluorophenyl)butyl 2-chloroacetate
null
null
null
InChI=1S/C23H36O7/c1-8-15(26)29-18-16(27)17-19(3,4)11-10-13(24)21(17,6)23(28)14(25)12-20(5,9-2)30-22(18,23)7/h9,13,16-18,24,27-28H,2,8,10-12H2,1,3-7H3/t13-,16-,17-,18-,20-,21-,22+,23-/m0/s1
BCLVIIAXLNEFOX-AXYNBTRTSA-N
[H][C@@]12[C@H](O)[C@H](OC(=O)CC)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C
C23H36O7
[H]C12C(O)C(OC(=O)CC)C3(C)OC(C)(CC(=O)C3(O)C1(C)C(O)CCC2(C)C)C=C
null
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl propanoate
null
null
null
InChI=1S/C17H25Cl2NO/c1-2-3-4-5-6-7-8-9-10-17(21)20-14-11-12-15(18)16(19)13-14/h11-13H,2-10H2,1H3,(H,20,21)
BCLXIHFGTJFMOG-UHFFFAOYSA-N
CCCCCCCCCCC(=O)NC1=CC(Cl)=C(Cl)C=C1
C17H25Cl2NO
CCCCCCCCCCC(=O)NC1=CC(=C(C=C1)Cl)Cl
N-(3,4-dichlorophenyl)undecanamide
N-(3,4-dichlorophenyl)undecanamide
{"alternativeparents":["CHEMONTID:0003282","CHEMONTID:0002564","CHEMONTID:0000331","CHEMONTID:0001030","CHEMONTID:0001663","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000285","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C34H29N7O3/c1-4-24-18-25(16-17-32(24)43-22-30-23(2)10-9-15-31(30)41-34(42)40(3)38-39-41)33(29-14-8-7-12-27(29)20-36)37-44-21-28-13-6-5-11-26(28)19-35/h5-18H,4,21-22H2,1-3H3
BCLYBODJIPAXDJ-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=CC(=C1)C(=NOCC1=C(C=CC=C1)C#N)C1=C(C=CC=C1)C#N
C34H29N7O3
null
null
2-[({[(2-cyanophenyl)(3-ethyl-4-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)methylidene]amino}oxy)methyl]benzonitrile
null
null
null
InChI=1S/C13H6BrClF3N5OS/c14-7-4-19-12(20-5-7)25-9-3-1-2-8(24-13(16,17)18)11(9)23-6-10(15)21-22-23/h1-6H
BCMBPLNZEPMGEX-UHFFFAOYSA-N
FC(F)(F)OC1=CC=CC(SC2=NC=C(Br)C=N2)=C1N1C=C(Cl)N=N1
C13H6BrClF3N5OS
null
null
5-bromo-2-{[2-(4-chloro-1H-1,2,3-triazol-1-yl)-3-(trifluoromethoxy)phenyl]sulfanyl}pyrimidine
null
null
null
InChI=1S/H4N2.2Se.2Zn/c1-2;;;;/h1-2H2;;;;
BCMCUCGAYOPJGC-UHFFFAOYSA-N
NN.[Zn]=[Se].[Zn]=[Se]
H4N2Se2Zn2
null
null
hydrazine; bis(selanylidenezinc)
null
null
null
InChI=1S/C68H120N12O14/c1-24-25-26-42(13)57(82)56-62(87)73-54(46(17)81)67(92)74(18)45(16)64(89)76(20)52(30-39(8)9)60(85)71-49(27-36(2)3)65(90)77(21)51(29-38(6)7)59(84)69-43(14)58(83)70-44(15)63(88)75(19)53(31-41(12)33-80-34-48-32-47(80)35-94-48)61(86)72-50(28-37(4)5)66(91)78(22)55(40(10)11)68(93)79(56)23/h24-25,36-57,8...
BCMDWJIOORYWRI-DKRYDDORSA-N
[H][C@]1(NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CN2C[C@H]3C[C@@H]2CO3)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O)[C@@H](C)O
C68H120N12O14
null
null
(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-9-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6-[(1R)-1-hydroxyethyl]-1,3,4,10,13,19,21,24,28-nonamethyl-18-[(2S)-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-15,27,30,33-tetrakis(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacycl...
null
null
null
InChI=1S/C16H14N2O2/c1-20-16(19)18-10-4-6-13(18)11-15-14-7-3-2-5-12(14)8-9-17-15/h2-10H,11H2,1H3
BCMHSBWQBXTVPJ-UHFFFAOYSA-N
COC(=O)N1C=CC=C1CC1=NC=CC2=C1C=CC=C2
C16H14N2O2
null
null
methyl 2-[(isoquinolin-1-yl)methyl]-1H-pyrrole-1-carboxylate
null
null
null
InChI=1S/C23H15Cl2F3N6O2S/c1-33-22(35)34(32-31-33)18-5-3-4-15(23(26,27)28)14(18)11-37-20-9-17(25)13(8-19(20)36-2)21-16(24)7-6-12(10-29)30-21/h3-9H,11H2,1-2H3
BCMMOEDPHJOIKU-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C(Cl)C(=C1)C1=C(Cl)C=CC(=N1)C#N
C23H15Cl2F3N6O2S
null
null
5-chloro-6-[2-chloro-5-methoxy-4-({[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethyl)phenyl]methyl}sulfanyl)phenyl]pyridine-2-carbonitrile
null
null
null
InChI=1S/C25H27N5OS/c1-6-19-10-8-12-23(30-25(31)29(5)27-28-30)21(19)15-32-24-14-16(2)20(13-17(24)3)22-11-7-9-18(4)26-22/h7-14H,6,15H2,1-5H3
BCMNCESHBZTUNV-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(C)C=C(C(C)=C1)C1=CC=CC(C)=N1
C25H27N5OS
null
null
1-[2-({[2,5-dimethyl-4-(6-methylpyridin-2-yl)phenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H11N3O/c1-8-6-12-11(7-9(8)14)16-13(17-12)10-4-2-3-5-15-10/h2-7H,14H2,1H3
BCMOSWKVZUBRPH-UHFFFAOYSA-N
CC1=CC2=C(C=C1N)N=C(O2)C3=CC=CC=N3
C13H11N3O
CC1=CC2=C(C=C1N)N=C(O2)C3=CC=CC=N3
6-methyl-2-pyridin-2-yl-1,3-benzoxazol-5-amine
6-methyl-2-(pyridin-2-yl)-1,3-benzoxazol-5-amine
{"alternativeParents":["CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000302","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"us":1}
null
InChI=1S/C14H14N2O4/c17-12(8-4-5-8)15-10-3-1-2-9-11(10)16-13(18)14(9)19-6-7-20-14/h1-3,8H,4-7H2,(H,15,17)(H,16,18)
BCMPEIGDKLPOSB-UHFFFAOYSA-N
C1CC1C(=O)NC2=CC=CC3=C2NC(=O)C34OCCO4
C14H14N2O4
C1CC1C(=O)NC2=CC=CC3=C2NC(=O)C34OCCO4
N-(2'-oxospiro[1,3-dioxolane-2,3'-1H-indole]-7'-yl)cyclopropanecarboxamide
N-{2'-oxo-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indol]-7'-yl}cyclopropanecarboxamide
null
null
null
InChI=1S/C19H12F3N5OS/c1-10-6-7-29-17(10)19(28)24-13-5-3-2-4-11(13)14-8-12(20)16(18(22)23-14)27-9-15(21)25-26-27/h2-9H,1H3,(H,24,28)
BCMPENQNWQSKJZ-UHFFFAOYSA-N
CC1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(F)=C(N2C=C(F)N=N2)C(F)=N1
C19H12F3N5OS
CC1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(F)=C(N2C=C(F)N=N2)C(F)=N1
null
N-{2-[4,6-difluoro-5-(4-fluoro-1H-1,2,3-triazol-1-yl)pyridin-2-yl]phenyl}-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C58H40N2S2/c1-37-13-11-17-41(33-37)59(43-27-29-49-47-21-7-9-23-53(47)61-55(49)35-43)51-31-25-39-15-3-5-19-45(39)57(51)58-46-20-6-4-16-40(46)26-32-52(58)60(42-18-12-14-38(2)34-42)44-28-30-50-48-22-8-10-24-54(48)62-56(50)36-44/h3-36H,1-2H3
BCMRDRANKDRLGJ-UHFFFAOYSA-N
CC1=CC=CC(=C1)N(C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=C(C2=C(C=CC=C2)C=C1)C1=C(C=CC2=C1C=CC=C2)N(C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC(C)=CC=C1
C58H40N2S2
null
null
N2,N2'-bis(3-methylphenyl)-N2,N2'-bis({8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl})-[1,1'-binaphthalene]-2,2'-diamine
null
null
null
InChI=1S/C44H60N8O3S/c1-10-15-28-50(29-16-11-2)39-38(56-42-46-48-49-52(42)33-20-18-17-19-21-33)41(54)51(47-39)34-25-23-32(24-26-34)45-40(53)36(12-3)55-37-27-22-31(43(6,7)13-4)30-35(37)44(8,9)14-5/h17-27,30,36,38H,10-16,28-29H2,1-9H3,(H,45,53)
BCMUZLQFZKCTNX-UHFFFAOYSA-N
CCCCN(CCCC)C1=NN(C(=O)C1SC2=NN=NN2C3=CC=CC=C3)C4=CC=C(C=C4)NC(=O)C(CC)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC
C44H60N8O3S
CCCCN(CCCC)C1=NN(C(=O)C1SC2=NN=NN2C3=CC=CC=C3)C4=CC=C(C=C4)NC(=O)C(CC)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-(dibutylamino)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-pyrazol-1-yl]phenyl]butanamide
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-{4-[3-(dibutylamino)-5-oxo-4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-4,5-dihydro-1H-pyrazol-1-yl]phenyl}butanamide
null
null
null
InChI=1S/C22H14N12O2/c1-32-6-5-25-19(32)18-26-9-14(10-27-18)33-11-28-16-15(8-23)31-34(17(16)21(33)35)13-4-2-3-12(7-13)20-29-30-22(24)36-20/h2-7,9-11H,1H3,(H2,24,30)
BCMYDBIFNGZDJS-UHFFFAOYSA-N
CN1C=CN=C1C1=NC=C(C=N1)N1C=NC2=C(N(N=C2C#N)C2=CC(=CC=C2)C2=NN=C(N)O2)C1=O
C22H14N12O2
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-[2-(1-methyl-1H-imidazol-2-yl)pyrimidin-5-yl]-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carbonitrile
null
null
null