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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/C25H21F3N4O3S/c26-25(27,28)22(20-11-10-19(36-20)16-4-2-1-3-5-16)35-21-13-18(31-24(30)32-21)15-8-6-14(7-9-15)12-17(29)23(33)34/h1-11,13,17,22H,12,29H2,(H,33,34)(H2,30,31,32)/t17-,22?/m0/s1
BQBRKNLWLJQTIE-LBOXEOMUSA-N
N[C@@H](CC1=CC=C(C=C1)C1=CC(OC(C2=CC=C(S2)C2=CC=CC=C2)C(F)(F)F)=NC(N)=N1)C(O)=O
C25H21F3N4O3S
NC(CC1=CC=C(C=C1)C1=CC(OC(C2=CC=C(S2)C2=CC=CC=C2)C(F)(F)F)=NC(N)=N1)C(O)=O
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
(2S)-2-amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidin-4-yl}phenyl)propanoic acid
{"alternativeParents":["CHEMONTID:0002308","CHEMONTID:0002551","CHEMONTID:0004146","CHEMONTID:0000188","CHEMONTID:0003481","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000046...
{"ca":2,"cn":1,"jp":3,"us":4,"wo":1}
null
InChI=1S/C6H6S.3C6H5.Pb/c7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h1-5,7H;3*1-5H;/q;;;;+1/p-1
BQBUWUDGISVYKZ-UHFFFAOYSA-M
C1=CC=C(C=C1)S[Pb](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
C24H20PbS
C1=CC=C(C=C1)S[Pb](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
triphenyl(phenylsulfanyl)plumbane
triphenyl(phenylsulfanyl)plumbane
{"alternativeParents":["CHEMONTID:0004440","CHEMONTID:0004065","CHEMONTID:0003260","CHEMONTID:0004051","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Metal aryl","Monocyclic benzene mo...
{"gb":1}
null
InChI=1S/C22H25Cl2N3O3/c1-3-22(11-19(27-30-22)13-8-14(23)10-15(24)9-13)21(29)26-18-7-12(2)6-17(18)20(28)25-16-4-5-16/h6,8-10,12,16,18H,3-5,7,11H2,1-2H3,(H,25,28)(H,26,29)
BQBXPQWKHDTLRU-UHFFFAOYSA-N
CCC1(CC(=NO1)C1=CC(Cl)=CC(Cl)=C1)C(=O)NC1CC(C)C=C1C(=O)NC1CC1
C22H25Cl2N3O3
null
null
N-[2-(cyclopropylcarbamoyl)-4-methylcyclopent-2-en-1-yl]-3-(3,5-dichlorophenyl)-5-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C28H22IN3O2/c1-18-7-6-12-31-26(18)32(17-20-11-10-19(2)30-16-20)28(34)25(27(31)33)23-13-22(14-24(29)15-23)21-8-4-3-5-9-21/h3-16H,17H2,1-2H3
BQBXTBOBWQDKFI-UHFFFAOYSA-N
CC1=NC=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C3=CC(=CC(I)=C3)C3=CC=CC=C3)C2=O)C=C1
C28H22IN3O2
null
null
3-{5-iodo-[1,1'-biphenyl]-3-yl}-9-methyl-1-[(6-methylpyridin-3-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C19H18F7N7O3/c1-17(14(34)28-7-2-3-7)10-11(27)29-12(30-13(10)31-15(17)35)8-6-9(36-16(20)21)33(32-8)5-4-18(22,23)19(24,25)26/h6-7,16H,2-5H2,1H3,(H,28,34)(H3,27,29,30,31,35)
BQBYKDFOGIYQAU-UHFFFAOYSA-N
CC1(C2=C(N=C(N=C2NC1=O)C3=NN(C(=C3)OC(F)F)CCC(C(F)(F)F)(F)F)N)C(=O)NC4CC4
C19H18F7N7O3
CC1(C2=C(N=C(N=C2NC1=O)C3=NN(C(=C3)OC(F)F)CCC(C(F)(F)F)(F)F)N)C(=O)NC4CC4
4-amino-N-cyclopropyl-2-[5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
4-amino-N-cyclopropyl-2-[5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazol-3-yl]-5-methyl-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
null
{"wo":2}
null
InChI=1S/C24H27N5O3S/c1-6-31-21-9-7-8-19(29-24(30)28(5)26-27-29)18(21)14-32-20-11-10-17(12-16(20)4)23-25-13-22(33-23)15(2)3/h7-13,15H,6,14H2,1-5H3
BQCBGQRQEIDIKG-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=NC=C(S1)C(C)C
C24H27N5O3S
null
null
1-[3-ethoxy-2-({2-methyl-4-[5-(propan-2-yl)-1,3-thiazol-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H22Cl3N3O2S/c29-21-12-10-20(11-13-21)27-17-23(33-34(27)26-15-14-22(30)16-25(26)31)18-32-37(35,36)28-9-5-4-8-24(28)19-6-2-1-3-7-19/h1-16,27,32H,17-18H2
BQCCKUHQHAFORY-UHFFFAOYSA-N
C1C(N(N=C1CNS(=O)(=O)C2=CC=CC=C2C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl
C28H22Cl3N3O2S
C1C(N(N=C1CNS(=O)(=O)C2=CC=CC=C2C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-phenylbenzenesulfonamide
N-{[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]methyl}-[1,1'-biphenyl]-2-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0002564","CHEMONTID:0001585","CHEMONTID:0001030","CHEMONTID:0000088","CHEMONTID:0003137","CHEMONTID:0003295","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Biphenyl","Benze...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/Na.2H2O.O.Ti/h;2*1H2;;/p-1
BQCGGLXXOBRNKO-UHFFFAOYSA-M
[O].O.[OH-].[Na].[Ti]
H3NaO3Ti
null
null
hydrate oxidanylidene sodium titanium hydroxide
null
null
null
InChI=1S/C9H12ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5,9,11,14H,3-4,6H2
BQCLDJZVFGKUDI-UHFFFAOYSA-N
OC1NCCN1CC1=CN=C(Cl)C=C1
C9H12ClN3O
null
null
1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ol
null
null
null
InChI=1S/C16H15F3N4O2S/c17-16(18,19)15-20-14(22-25-15)13-6-8-23(21-13)9-11-26(24)10-7-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2
BQCOSCYUAGDRIW-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NN(CC[S](=O)CCC2=CC=CC=C2)C=C1
C16H15F3N4O2S
null
null
3-{1-[2-(2-phenylethanesulfinyl)ethyl]-1H-pyrazol-3-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C20H24ClF8NOS2/c1-4-6-13(12-7-8-15(22)14(21)11-12)17(3,16(32)30-5-2)33(31)10-9-18(23,24)19(25,26)20(27,28)29/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,30,32)
BQCULKQCACZNJP-UHFFFAOYSA-N
CCCC(C1=CC(Cl)=C(F)C=C1)C(C)(C(=S)NCC)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F
C20H24ClF8NOS2
null
null
3-(3-chloro-4-fluorophenyl)-N-ethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-2-methylhexanethioamide
null
null
null
InChI=1S/C25H31FINS2/c1-4-6-7-8-9-22(5-2)30-25(28-21-12-15-24(26)19(3)18-21)16-17-29-23-13-10-20(27)11-14-23/h10-18,22H,4-9H2,1-3H3/b17-16+,28-25?
BQCWAPCWKXOJOH-GOAGLACISA-N
CCCCCCC(CC)SC(\C=C\SC1=CC=C(I)C=C1)=NC1=CC(C)=C(F)C=C1
C25H31FINS2
null
null
(2E)-N-(4-fluoro-3-methylphenyl)-3-[(4-iodophenyl)sulfanyl]-1-(nonan-3-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C41H42NO6P/c1-29-34(26-27-35(43)46-5)37(39(44)48-41(2,3)4)42-36(29)38(40(45)47-28-30-18-10-6-11-19-30)49(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,42H,26-28H2,1-5H3/i38+1
BQCWSXMBDPXLLK-KXBFVSICSA-N
CC1=C(NC(=C1CCC(=O)OC)C(=O)OC(C)(C)C)[13C](=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
C41H42NO6P
CC1=C(NC(=C1CCC(=O)OC)C(=O)OC(C)(C)C)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
tert-butyl 3-(3-methoxy-3-oxopropyl)-4-methyl-5-[2-oxo-2-phenylmethoxy-1-(triphenyl-lambda5-phosphanylidene)(113C)ethyl]-1H-pyrrole-2-carboxylate
tert-butyl 5-[2-(benzyloxy)-2-oxo-1-(triphenyl-λ⁵-phosphanylidene)(1-¹³C)ethyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0002554","CHEMONTID:0000324","CHEMONTID:0002257","CHEMONTID:0000346","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001814","...
null
null
InChI=1S/C36H49ClN6O9S/c1-35(2,3)52-33(47)38-28-15-8-6-4-5-7-13-24-19-36(24,32(46)40-53(49,50)42-16-9-10-17-42)39-30(44)29-18-25(21-43(29)31(28)45)51-34(48)41-20-23-12-11-14-27(37)26(23)22-41/h7,11-14,24-25,28-29H,4-6,8-10,15-22H2,1-3H3,(H,38,47)(H,39,44)(H,40,46)/b13-7-/t24-,25-,28+,29+,36-/m1/s1
BQCZANLKGBVRBY-SBWDZHTBSA-N
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)Cl)C(=O)NS(=O)(=O)N6CCCC6
C36H49ClN6O9S
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)Cl)C(=O)NS(=O)(=O)N6CCCC6
[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
(1S,4R,6S,7Z,14S,18R)-14-{[(tert-butoxy)(hydroxy)methylidene]amino}-18-(4-chloro-2,3-dihydro-1H-isoindole-2-carbonyloxy)-2-hydroxy-15-oxo-N-(pyrrolidine-1-sulfonyl)-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadeca-2,7-diene-4-carboximidic acid
null
{"ep":5,"us":6}
null
InChI=1S/C26H27N5O4/c1-28-23(25(27)32)15-17-6-8-18(9-7-17)35-14-13-31-26(33)20-11-10-19(34-2)16-21(20)24(30-31)22-5-3-4-12-29-22/h3-12,16,23,28H,13-15H2,1-2H3,(H2,27,32)
BQDCUJQZDOZFJO-UHFFFAOYSA-N
CNC(CC1=CC=C(C=C1)OCCN2C(=O)C3=C(C=C(C=C3)OC)C(=N2)C4=CC=CC=N4)C(=O)N
C26H27N5O4
CNC(CC1=CC=C(C=C1)OCCN2C(=O)C3=C(C=C(C=C3)OC)C(=N2)C4=CC=CC=N4)C(=O)N
3-[4-[2-(6-methoxy-1-oxo-4-pyridin-2-ylphthalazin-2-yl)ethoxy]phenyl]-2-(methylamino)propanamide
3-(4-{2-[6-methoxy-1-oxo-4-(pyridin-2-yl)-1,2-dihydrophthalazin-2-yl]ethoxy}phenyl)-2-(methylamino)propanamide
{"alternativeParents":["CHEMONTID:0000342","CHEMONTID:0002309","CHEMONTID:0000209","CHEMONTID:0000188","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000208","CHEMONTID:0003899","CHEMONTID:0000331","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000160","CHEMONTID:000222...
{"ca":1,"ep":1}
null
InChI=1S/C34H35N5O3/c1-41-27-14-12-24(13-15-27)23-42-32-11-4-3-10-28(32)31-21-29(30(22-35)33(36)38-31)25-8-7-9-26(20-25)34(40)37-16-19-39-17-5-2-6-18-39/h3-4,7-15,20-21H,2,5-6,16-19,23H2,1H3,(H2,36,38)(H,37,40)
BQDGDBUPLZSEAQ-UHFFFAOYSA-N
COC1=CC=C(COC2=C(C=CC=C2)C2=NC(N)=C(C#N)C(=C2)C2=CC(=CC=C2)C(=O)NCCN2CCCCC2)C=C1
C34H35N5O3
null
null
3-(2-amino-3-cyano-6-{2-[(4-methoxyphenyl)methoxy]phenyl}pyridin-4-yl)-N-[2-(piperidin-1-yl)ethyl]benzamide
null
null
null
InChI=1S/C18H11Cl2F3N2O2/c19-12-4-6-14(7-5-12)26-16-11(8-18(21,22)23)2-1-3-15(16)27-17-24-9-13(20)10-25-17/h1-7,9-10H,8H2
BQDOLTODEKWCNS-UHFFFAOYSA-N
FC(F)(F)CC1=CC=CC(OC2=NC=C(Cl)C=N2)=C1OC1=CC=C(Cl)C=C1
C18H11Cl2F3N2O2
null
null
5-chloro-2-[2-(4-chlorophenoxy)-3-(2,2,2-trifluoroethyl)phenoxy]pyrimidine
null
null
null
InChI=1S/C19H17BrClN3O2S/c1-12(2)16-4-3-5-18(23-27-25)17(16)11-26-19-6-7-24(22-19)15-9-13(20)8-14(21)10-15/h3-10,12H,11H2,1-2H3
BQDUZUCIYZZZPS-UHFFFAOYSA-N
CC(C)C1=CC=CC(N=[S]=O)=C1COC1=NN(C=C1)C1=CC(Br)=CC(Cl)=C1
C19H17BrClN3O2S
null
null
1-(3-bromo-5-chlorophenyl)-3-({2-[(oxo-λ⁴-sulfanylidene)amino]-6-(propan-2-yl)phenyl}methoxy)-1H-pyrazole
null
null
null
InChI=1S/C27H41NO4Si/c1-26(2,3)32-25(30)28(7)20-22(18-19-29)21-31-33(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,29H,18-21H2,1-7H3
BQEJEJRADYYZLQ-UHFFFAOYSA-N
CN(CC(CCO)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C(=O)OC(C)(C)C
C27H41NO4Si
null
null
tert-butyl N-(2-{[(tert-butyldiphenylsilyl)oxy]methyl}-4-hydroxybutyl)-N-methylcarbamate
null
null
null
InChI=1S/C25H32N2O4S/c1-7-8-9-10-12-17(3)31-25-22(19(5)26-27(25)6)23(28)21-15-16(2)24-20(18(21)4)13-11-14-32(24,29)30/h15,17H,7-9,11,13-14H2,1-6H3
BQEJHWQWCJJXDD-UHFFFAOYSA-N
CCCCC#CC(C)OC1=C(C(=O)C2=CC(C)=C3C(CCC[S]3(=O)=O)=C2C)C(C)=NN1C
C25H32N2O4S
null
null
6-[1,3-dimethyl-5-(oct-3-yn-2-yloxy)-1H-pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione
null
null
null
InChI=1S/C21H17F3N6O3/c1-12-4-3-5-17(30-21(31)29(2)27-28-30)16(12)11-32-18-7-6-15(19(26-18)33-20(23)24)13-8-14(22)10-25-9-13/h3-10,20H,11H2,1-2H3
BQEJXRKPWQPYEH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=CN=CC(F)=C3)C(OC(F)F)=N2)C(C)=CC=C1
C21H17F3N6O3
null
null
1-[2-({[2-(difluoromethoxy)-5'-fluoro-[3,3'-bipyridin]-6-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H28Cl2N2O3/c1-12(2)11-29-21-18-10-25(14(5)27)9-17(13(3)4)26(18)22(28)20(21)19-15(23)7-6-8-16(19)24/h6-8,12-13,17-18H,9-11H2,1-5H3
BQESESCAGWPHLV-UHFFFAOYSA-N
CC(C)COC1=C(C(=O)N2C1CN(CC2C(C)C)C(C)=O)C1=C(Cl)C=CC=C1Cl
C22H28Cl2N2O3
null
null
2-acetyl-7-(2,6-dichlorophenyl)-8-(2-methylpropoxy)-4-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C21H19ClF2N6O3S/c1-4-32-20-25-19(34-3)10-29(20)17-8-13(22)18(9-15(17)24)33-11-12-14(23)6-5-7-16(12)30-21(31)28(2)26-27-30/h5-10H,4,11H2,1-3H3
BQEUSKFODFAEQW-UHFFFAOYSA-N
CCOC1=NC(SC)=CN1C1=C(F)C=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(Cl)=C1
C21H19ClF2N6O3S
null
null
1-[2-({2-chloro-4-[2-ethoxy-4-(methylsulfanyl)-1H-imidazol-1-yl]-5-fluorophenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C38H47FN8O5/c1-38(2,3)52-37(50)41-19-9-4-5-10-20-46-21-17-30(18-22-46)47-25-27(23-43-47)31-24-42-34(40)32(45-31)36(49)51-33(26-11-7-6-8-12-26)35(48)44-29-15-13-28(39)14-16-29/h6-8,11-16,23-25,30,33H,4-5,9-10,17-22H2,1-3H3,(H2,40,42)(H,41,50)(H,44,48)/t33-/m1/s1
BQEXKJTYWPKBQD-MGBGTMOVSA-N
CC(C)(C)OC(=O)NCCCCCCN1CCC(CC1)N2C=C(C=N2)C3=CN=C(C(=N3)C(=O)O[C@H](C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)F)N
C38H47FN8O5
CC(C)(C)OC(=O)NCCCCCCN1CCC(CC1)N2C=C(C=N2)C3=CN=C(C(=N3)C(=O)OC(C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)F)N
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
(R)-[(4-fluorophenyl)carbamoyl](phenyl)methyl 3-amino-6-{1-[1-(6-{[(tert-butoxy)carbonyl]amino}hexyl)piperidin-4-yl]-1H-pyrazol-4-yl}pyrazine-2-carboxylate
null
null
null
InChI=1S/C21H11ClF5N5O3/c1-31-20(33)32(30-29-31)17-4-2-3-15(23)13(17)9-34-18-7-16(24)11(6-14(18)21(25,26)27)12-5-10(8-28)35-19(12)22/h2-7H,9H2,1H3
BQEYMHOFTONEEA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(Cl)OC(=C3)C#N)C(F)=C2)C(F)(F)F)C(F)=CC=C1
C21H11ClF5N5O3
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(Cl)OC(=C3)C#N)C(F)=C2)C(F)(F)F)C(F)=CC=C1
null
5-chloro-4-(2-fluoro-4-{[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-(trifluoromethyl)phenyl)furan-2-carbonitrile
null
null
null
InChI=1S/C24H23Cl2N3O2/c25-20-5-4-17-19(12-28-24(17)23(20)26)15-7-10-29(11-8-15)13-16(30)14-31-22-3-1-2-21-18(22)6-9-27-21/h1-7,9,12,16,27-28,30H,8,10-11,13-14H2/t16-/m0/s1
BQEZDWZMEYDNFM-INIZCTEOSA-N
O[C@H](COC1=C2C=CNC2=CC=C1)CN1CCC(=CC1)C1=CNC2=C(Cl)C(Cl)=CC=C12
C24H23Cl2N3O2
C1CN(CC=C1C2=CNC3=C2C=CC(=C3Cl)Cl)CC(COC4=CC=CC5=C4C=CN5)O
(2S)-1-[4-(6,7-dichloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
(2S)-1-[4-(6,7-dichloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
{"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0002224","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002497","intermediateNodes":[...
{"ca":1,"fi":1,"us":4,"wo":1}
null
InChI=1S/C28H33N7O2S/c1-5-38-27-17(2)26(30-34(27)15-19-9-10-19)21-13-14-25(29-18(21)3)37-16-23-22(20-11-12-20)7-6-8-24(23)35-28(36)33(4)31-32-35/h6-8,13-14,19-20H,5,9-12,15-16H2,1-4H3
BQFFFRBFGOEEKR-UHFFFAOYSA-N
CCSC1=C(C)C(=NN1CC1CC1)C1=CC=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)N=C1C
C28H33N7O2S
null
null
1-{3-cyclopropyl-2-[({5-[1-(cyclopropylmethyl)-5-(ethylsulfanyl)-4-methyl-1H-pyrazol-3-yl]-6-methylpyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H13N3O5S3/c1-13(2)11(20)21-10(12-19-22(3,17)18)8-4-6-9(7-5-8)14(15)16/h4-7H,1-3H3
BQFHROKDRNLGOV-UHFFFAOYSA-N
CN(C)C(=S)SC(=NO[S](C)(=O)=O)C1=CC=C(C=C1)[N](=O)=O
C11H13N3O5S3
null
null
{[(dimethylcarbamothioyl)sulfanyl](4-nitrophenyl)methylidene}amino methanesulfonate
null
null
null
InChI=1S/C36H40O6/c1-2-38-36-35(41-26-31-21-13-6-14-22-31)34(40-25-30-19-11-5-12-20-30)33(39-24-29-17-9-4-10-18-29)32(42-36)27-37-23-28-15-7-3-8-16-28/h3-22,32-36H,2,23-27H2,1H3/t32-,33+,34+,35-,36+/m1/s1
BQFKKRLDROUAKM-BVMCXEQJSA-N
CCO[C@H]1O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1
C36H40O6
null
null
(2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-ethoxyoxane
null
null
null
InChI=1S/C26H18ClN5O2S.C2HF3O2/c27-17-5-3-16(4-6-17)26(34)31-18-7-12-23(35-20-10-8-19(33)9-11-20)22(14-18)32-25-21-2-1-13-28-24(21)29-15-30-25;3-2(4,5)1(6)7/h1-15,33H,(H,31,34)(H,28,29,30,32);(H,6,7)
BQFKTWJZBAXSTQ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC1=CC=C(SC2=C(NC3=NC=NC4=C3C=CC=N4)C=C(NC(=O)C3=CC=C(Cl)C=C3)C=C2)C=C1
C28H19ClF3N5O4S
null
null
4-chloro-N-{4-[(4-hydroxyphenyl)sulfanyl]-3-({pyrido[2,3-d]pyrimidin-4-yl}amino)phenyl}benzamide; trifluoroacetic acid
null
null
null
InChI=1S/6C13H17N.W/c6*1-9(2)11-7-6-8-12(10(3)4)13(11)14-5;/h6*6-10H,1-4H3;
BQFNBKJDIZQXLM-UHFFFAOYSA-N
CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].[W]
C78H102N6W
CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].CC(C)C1=C(C(=CC=C1)C(C)C)[N+]#[C-].[W]
hexakis(2-isocyano-1,3-di(propan-2-yl)benzene);tungsten
null
null
null
null
InChI=1S/C18H13IO2/c1-11-6-8-12(9-7-11)17(20)15-10-13-4-2-3-5-14(13)16(19)18(15)21/h2-10,21H,1H3
BQFODFWLWJCQDI-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C1=CC2=C(C=CC=C2)C(I)=C1O
C18H13IO2
null
null
1-iodo-3-(4-methylbenzoyl)naphthalen-2-ol
null
null
null
InChI=1S/C14H22F3N3O3.ClH/c1-12(2,8-21)9-7-10(23-20-9)19-11(22)13(3,4)18-6-5-14(15,16)17;/h7,18,21H,5-6,8H2,1-4H3,(H,19,22);1H
BQFPJQYKVBAJFI-UHFFFAOYSA-N
Cl.CC(C)(NCCC(F)(F)F)C(=O)NC1=CC(=NO1)C(C)(C)CO
C14H23ClF3N3O3
null
null
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-[(3,3,3-trifluoropropyl)amino]propanamide hydrochloride
null
null
null
InChI=1S/C21H28N2O2/c1-15-14-22-10-9-17-5-6-18(13-19(15)17)23-11-8-16-4-7-20(24-2)21(12-16)25-3/h4-7,12-13,15,22-23H,8-11,14H2,1-3H3
BQFPONGGANJHLZ-UHFFFAOYSA-N
CC1CNCCC2=C1C=C(C=C2)NCCC3=CC(=C(C=C3)OC)OC
C21H28N2O2
CC1CNCCC2=C1C=C(C=C2)NCCC3=CC(=C(C=C3)OC)OC
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-amine
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000186","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0002458","CHEMONTID:0000069","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000293","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":1,"wo":1}
null
InChI=1S/C20H15F4IN6OS/c1-29-18(14(22)8-26-29)10-6-11(19(23)24)17(7-13(10)21)33-9-12-15(25)4-3-5-16(12)31-20(32)30(2)27-28-31/h3-8,19H,9H2,1-2H3
BQFRVONBRITYAT-UHFFFAOYSA-N
CN1N=CC(F)=C1C1=CC(C(F)F)=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1F
C20H15F4IN6OS
null
null
1-[2-({[2-(difluoromethyl)-5-fluoro-4-(4-fluoro-1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H31N5O4S/c1-42-31-20-29-30(21-32(31)43-2)36-34(37-33(29)35)38-15-17-39(18-16-38)44(40,41)24-13-11-22(12-14-24)28-19-23-7-3-4-8-25(23)26-9-5-6-10-27(26)28/h3-14,19-21H,15-18H2,1-2H3,(H2,35,36,37)
BQFSQFULCOIMJS-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C5=CC6=CC=CC=C6C7=CC=CC=C75)N)OC
C34H31N5O4S
COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)CC3)nc(N)c2cc1OC
6,7-dimethoxy-2-[4-(4-phenanthren-9-ylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine
6,7-dimethoxy-2-{4-[4-(phenanthren-9-yl)benzenesulfonyl]piperazin-1-yl}quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0000025","CHEMONTID:0003359","CHEMONTID:0002314","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:000245...
{"us":1,"wo":2}
null
InChI=1S/C18H15NO3S/c20-23(21,17-9-5-2-6-10-17)18-13-16(11-12-19-18)22-14-15-7-3-1-4-8-15/h1-13H,14H2
BQFUNNYQKJPZBT-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=CC(=NC=C2)S(=O)(=O)C3=CC=CC=C3
C18H15NO3S
C1=CC=C(C=C1)COC2=CC(=NC=C2)S(=O)(=O)C3=CC=CC=C3
2-(benzenesulfonyl)-4-phenylmethoxypyridine
2-(benzenesulfonyl)-4-(benzyloxy)pyridine
{"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004233","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"jp":4}
null
InChI=1S/C32H42O6S/c1-21(2)26-18-17-22(3)28-27(19-32(5,31(33)36-6)37-20-24-13-9-7-10-14-24)38-30(29(26)28)23(4)39(34,35)25-15-11-8-12-16-25/h7-17,21,23,26-30H,18-20H2,1-6H3/t23-,26+,27+,28+,29+,30-,32-/m0/s1
BQFWNGKQIJTURC-SZKYKJPCSA-N
[H][C@]1(O[C@H](C[C@](C)(OCC2=CC=CC=C2)C(=O)OC)[C@@]2([H])C(C)=CC[C@H](C(C)C)[C@@]12[H])[C@H](C)[S](=O)(=O)C1=CC=CC=C1
C32H42O6S
[H]C1(OC(CC(C)(OCC2=CC=CC=C2)C(=O)OC)C2([H])C(C)=CCC(C(C)C)C12[H])C(C)S(=O)(=O)C1=CC=CC=C1
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-(propan-2-yl)-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-(benzyloxy)-2-methylpropanoate
{"alternativeParents":["CHEMONTID:0001401","CHEMONTID:0000051","CHEMONTID:0003408","CHEMONTID:0002542","CHEMONTID:0004233","CHEMONTID:0000324","CHEMONTID:0000505","CHEMONTID:0001967","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C28H30N2O6/c1-15-4-5-20(8-16(15)2)25-29-13-22(27(33)35-24-10-23(31)18-6-7-19(24)9-18)26(32)30(25)21-11-28(12-21)34-14-17(3)36-28/h4-5,8,10,13,17-19,21H,6-7,9,11-12,14H2,1-3H3
BQGDRWASEOJMAS-UHFFFAOYSA-N
CC1COC2(CC(C2)N2C(=O)C(=CN=C2C2=CC(C)=C(C)C=C2)C(=O)OC2=CC(=O)C3CCC2C3)O1
C28H30N2O6
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-(3,4-dimethylphenyl)-1-{6-methyl-5,8-dioxaspiro[3.4]octan-2-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C13H17N/c1-3-6-12-9-11-7-4-5-8-13(11)10(2)14-12/h3-5,7-8,10,12,14H,1,6,9H2,2H3
BQGFHMSIUNANNJ-UHFFFAOYSA-N
CC1C2=CC=CC=C2CC(N1)CC=C
C13H17N
CC1C2=CC=CC=C2CC(N1)CC=C
1-methyl-3-prop-2-enyl-1,2,3,4-tetrahydroisoquinoline
1-methyl-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002955","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Tetrahydroisoquinoline","Aralkyl...
null
null
InChI=1S/C23H34ClN7O2/c1-5-16-12-21(31(27-16)18-6-7-19(24)20(25)13-18)23(33)28-30-10-8-17(9-11-30)29(4)22(32)14-26-15(2)3/h6-7,12-13,15,17,26H,5,8-11,14,25H2,1-4H3,(H,28,33)
BQGRERXVHGDNNB-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NN1CCC(CC1)N(C)C(=O)CNC(C)C)C1=CC(N)=C(Cl)C=C1
C23H34ClN7O2
CCC1=NN(C(=C1)C(=O)NN1CCC(CC1)N(C)C(=O)CNC(C)C)C1=CC(N)=C(Cl)C=C1
null
1-(3-amino-4-chlorophenyl)-3-ethyl-N-(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}piperidin-1-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C27H27N7O3S/c1-18-6-7-19-4-3-5-24(25(19)30-18)38(35,36)34-13-10-20-17-29-27(32-26(20)34)31-22-9-8-21(16-23(22)37-2)33-14-11-28-12-15-33/h3-10,13,16-17,28H,11-12,14-15H2,1-2H3,(H,29,31,32)
BQGRYUGERXOEMD-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2S(=O)(=O)N3C=CC4=CN=C(N=C43)NC5=C(C=C(C=C5)N6CCNCC6)OC)C=C1
C27H27N7O3S
CC1=NC2=C(C=CC=C2S(=O)(=O)N3C=CC4=CN=C(N=C43)NC5=C(C=C(C=C5)N6CCNCC6)OC)C=C1
N-(2-methoxy-4-piperazin-1-ylphenyl)-7-(2-methylquinolin-8-yl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
N-[2-methoxy-4-(piperazin-1-yl)phenyl]-7-[(2-methylquinolin-8-yl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
null
{"wo":1,"us":1}
null
InChI=1S/C18H10F2N2O3/c19-10-5-3-6-11(20)14(10)16-15(17(23)21-22-18(16)24)13-8-9-4-1-2-7-12(9)25-13/h1-8H,(H,21,23)(H,22,24)
BQGXLFFPADUYCF-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1=C(C2=CC3=CC=CC=C3O2)C(=O)NNC1=O
C18H10F2N2O3
null
null
4-(1-benzofuran-2-yl)-5-(2,6-difluorophenyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
null
null
null
InChI=1S/C20H24F3N3O2S/c1-26-18(14-7-3-2-4-8-14)24-25-19(26)29(27,28)17(13-11-12-13)15-9-5-6-10-16(15)20(21,22)23/h5-6,9-10,13-14,17H,2-4,7-8,11-12H2,1H3
BQGZQEOXAZWGMP-UHFFFAOYSA-N
CN1C(=NN=C1[S](=O)(=O)C(C1CC1)C1=C(C=CC=C1)C(F)(F)F)C1CCCCC1
C20H24F3N3O2S
null
null
3-cyclohexyl-5-{cyclopropyl[2-(trifluoromethyl)phenyl]methanesulfonyl}-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C15H10ClF5N2OS/c16-11-7-22-8-14(24-4-3-17)10(11)5-12(18)13-2-1-9(6-23-13)25-15(19,20)21/h1-2,5-8H,3-4H2
BQHDBVWIRNTMNF-UHFFFAOYSA-N
FCCOC1=CN=CC(Cl)=C1C=C(F)C1=CC=C(SC(F)(F)F)C=N1
C15H10ClF5N2OS
null
null
3-chloro-4-(2-fluoro-2-{5-[(trifluoromethyl)sulfanyl]pyridin-2-yl}ethenyl)-5-(2-fluoroethoxy)pyridine
null
null
null
InChI=1S/C30H26F2N4O2/c1-20(37)38-30-28(19-35-36(30)2)29(34-18-21-8-4-3-5-9-21)16-26(22-10-6-12-24(31)14-22)27(17-33)23-11-7-13-25(32)15-23/h3-15,19,26-27H,16,18H2,1-2H3
BQHGVRISTLZWGB-UHFFFAOYSA-N
CN1N=CC(C(CC(C(C#N)C2=CC(F)=CC=C2)C2=CC(F)=CC=C2)=NCC2=CC=CC=C2)=C1OC(C)=O
C30H26F2N4O2
null
null
4-[1-(benzylimino)-4-cyano-3,4-bis(3-fluorophenyl)butyl]-1-methyl-1H-pyrazol-5-yl acetate
null
null
null
InChI=1S/C18H12F2N2O3/c1-25-18(24)14-10-15(22(21-14)11-6-3-2-4-7-11)17(23)16-12(19)8-5-9-13(16)20/h2-10H,1H3
BQHHQHXTBPUVIS-UHFFFAOYSA-N
COC(=O)C1=NN(C(=C1)C(=O)C1=C(F)C=CC=C1F)C1=CC=CC=C1
C18H12F2N2O3
COC(=O)C1=NN(C(=C1)C(=O)C1=C(F)C=CC=C1F)C1=CC=CC=C1
null
methyl 5-(2,6-difluorobenzoyl)-1-phenyl-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C21H20O3S/c1-6-13-11-14(15-9-10-24-12-15)7-8-16(13)17-18(22)20(2,3)25-21(4,5)19(17)23/h1,7-12,22H,2-5H3
BQHHWWAJZOTRRV-UHFFFAOYSA-N
CC1(C)SC(C)(C)C(=O)C(=C1O)C1=C(C=C(C=C1)C1=COC=C1)C#C
C21H20O3S
null
null
4-[2-ethynyl-4-(furan-3-yl)phenyl]-5-hydroxy-2,2,6,6-tetramethyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C20H23NO4S2/c1-5-14-17(26-19(21-14)13-9-7-8-12(3)10-13)16-15(22)11-27(24,25)20(4,6-2)18(16)23/h7-10,23H,5-6,11H2,1-4H3
BQHIEWGJBRKGLV-UHFFFAOYSA-N
CCC1=C(SC(=N1)C1=CC(C)=CC=C1)C1=C(O)C(C)(CC)[S](=O)(=O)CC1=O
C20H23NO4S2
null
null
6-ethyl-4-[4-ethyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-5-hydroxy-6-methyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C43H59BN2O10/c1-40(2,3)53-37(47)35-32(51-31-23-46(24-31)30-21-29(22-30)45-38(48)50-25-26-13-11-10-12-14-26)16-15-27(36(35)52-39(49)54-41(4,5)6)17-18-44-55-34-20-28-19-33(42(28,7)8)43(34,9)56-44/h10-16,28-31,33-34H,17-25H2,1-9H3,(H,45,48)/t28-,29?,30?,33-,34+,43-/m0/s1
BQHQYRPSVVFVNN-NOQSTZAASA-N
[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(CCC3=C(OC(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)=C(OC4CN(C4)C4CC(C4)NC(=O)OCC4=CC=CC=C4)C=C3)O[C@]1([H])C2
C43H59BN2O10
[H]C12CC([H])(C1(C)C)C1(C)OB(CCC3=C(OC(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)=C(OC4CN(C4)C4CC(C4)NC(=O)OCC4=CC=CC=C4)C=C3)OC1([H])C2
null
tert-butyl 6-{[1-(3-{[(benzyloxy)carbonyl]amino}cyclobutyl)azetidin-3-yl]oxy}-2-{[(tert-butoxy)carbonyl]oxy}-3-{2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0²,⁶]decan-4-yl]ethyl}benzoate
null
null
null
InChI=1S/C46H76N14O20/c1-21(2)16-28(57-37(70)22(48)17-36(68)69)45(78)60-15-5-7-31(60)44(77)54-25(9-12-33(50)64)40(73)56-27(18-34(51)65)41(74)52-23(6-3-4-14-47)38(71)58-30(20-62)43(76)59-29(19-61)42(75)53-24(8-11-32(49)63)39(72)55-26(46(79)80)10-13-35(66)67/h21-31,61-62H,3-20,47-48H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)...
BQHUCRQRBVNKNH-ACNOIZITSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C46H76N14O20
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-3-carbamoylpropanamido]hexanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]pentanedioic acid
null
null
null
InChI=1S/C28H28FN7O3/c1-34(26(37)15-5-17-23-18(9-32-35(23)2)24(30)33-25(17)31-8-15)22-10-39-28(3-4-28)19-7-21(20(29)6-16(19)22)36-11-27(12-36)13-38-14-27/h5-9,22H,3-4,10-14H2,1-2H3,(H2,30,31,33)/t22-/m1/s1
BQHVANVZRWKYJG-JOCHJYFZSA-N
CN([C@@H]1COC2(CC2)C2=CC(N3CC4(COC4)C3)=C(F)C=C12)C(=O)C1=CN=C2N=C(N)C3=C(N(C)N=C3)C2=C1
C28H28FN7O3
CN(C1COC2(CC2)C2=CC(N3CC4(COC4)C3)=C(F)C=C12)C(=O)C1=CN=C2N=C(N)C3=C(N(C)N=C3)C2=C1
null
4-amino-N-[(4S)-6-fluoro-7-{2-oxa-6-azaspiro[3.3]heptan-6-yl}-3,4-dihydrospiro[2-benzopyran-1,1'-cyclopropan]-4-yl]-N,1-dimethyl-1H-pyrazolo[4,3-c]1,8-naphthyridine-8-carboxamide
null
null
null
InChI=1S/C17H14F2N4O2S/c1-2-7-26(24,25)23-14-6-5-13(18)12(16(14)19)4-3-11-8-15-17(20-9-11)22-10-21-15/h5-6,8-10,23H,2,7H2,1H3,(H,20,21,22)
BQHXPZCEXRQEBY-UHFFFAOYSA-N
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C#CC2=CC3=C(N=C2)N=CN3)F
C17H14F2N4O2S
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C#CC2=CC3=C(N=C2)N=CN3)F
N-[2,4-difluoro-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]propane-1-sulfonamide
N-[2,4-difluoro-3-(2-{1H-imidazo[4,5-b]pyridin-6-yl}ethynyl)phenyl]propane-1-sulfonamide
null
null
null
InChI=1S/C50H72IN11O12/c1-25(53-39(65)27(3)55-42(68)31(7)59-46(72)50(62-47(73)74-48(9,10)11)23-22-33-16-14-15-17-34(33)24-50)37(63)52-26(2)38(64)54-28(4)40(66)57-32(8)44(70)61-49(12,13)45(71)58-30(6)41(67)56-29(5)43(69)60-36-20-18-35(51)19-21-36/h14-21,25-32H,22-24H2,1-13H3,(H,52,63)(H,53,65)(H,54,64)(H,55,68)(H,56,67)...
BQHXQMABNGVCIT-WIXULDPRSA-N
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@]1(CCC2=CC=CC=C2C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC1=CC=C(I)C=C1
C50H72IN11O12
null
null
tert-butyl N-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-[(4-iodophenyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
null
null
null
InChI=1S/C25H20ClFN2O4/c1-14-9-10-15(11-18(14)27)19-12-28-23(24(32)22-20(30)7-4-8-21(22)31)25(33)29(19)13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,30H,4,7-8,13H2,1H3
BQIAZXUKJQKYHL-UHFFFAOYSA-N
CC1=C(F)C=C(C=C1)C1=CN=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CC1=C(Cl)C=CC=C1
C25H20ClFN2O4
null
null
1-[(2-chlorophenyl)methyl]-6-(3-fluoro-4-methylphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C31H29F3N4O4/c1-4-29(39)38-12-10-22(11-13-38)42-28-16-23-24(17-27(28)41-3)35-18-36-30(23)37-25-15-20(8-9-26(25)40-2)19-6-5-7-21(14-19)31(32,33)34/h4-9,14-18,22H,1,10-13H2,2-3H3,(H,35,36,37)
BQICKLRTXWLLNC-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C2=CC(=CC=C2)C(F)(F)F)NC3=NC=NC4=CC(=C(C=C43)OC5CCN(CC5)C(=O)C=C)OC
C31H29F3N4O4
COC1=C(C=C(C=C1)C2=CC(=CC=C2)C(F)(F)F)NC3=NC=NC4=CC(=C(C=C43)OC5CCN(CC5)C(=O)C=C)OC
1-[4-[7-methoxy-4-[2-methoxy-5-[3-(trifluoromethyl)phenyl]anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
1-{4-[(7-methoxy-4-{[4-methoxy-3'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]amino}quinazolin-6-yl)oxy]piperidin-1-yl}prop-2-en-1-one
null
null
null
InChI=1S/C48H35BrN2S/c1-30-17-19-31(20-18-30)32-21-24-43(42(49)25-32)51-44-26-34(50(33-11-5-4-6-12-33)46-29-52-47-16-10-8-14-37(46)47)22-23-36(44)39-27-38-35-13-7-9-15-40(35)48(2,3)41(38)28-45(39)51/h4-29H,1-3H3
BQIDLHRDJHUGMO-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC(Br)=C(C=C1)N1C2=CC(=CC=C2C2=C1C=C1C(=C2)C2=CC=CC=C2C1(C)C)N(C1=CSC2=CC=CC=C12)C1=CC=CC=C1
C48H35BrN2S
null
null
N-(1-benzothiophen-3-yl)-5-{3-bromo-4'-methyl-[1,1'-biphenyl]-4-yl}-7,7-dimethyl-N-phenyl-5H,7H-indeno[2,1-b]carbazol-3-amine
null
null
null
InChI=1S/C8H9BrOS/c1-6-3-4-7(11(2)10)5-8(6)9/h3-5H,1-2H3
BQIFNFIWPSEUKO-UHFFFAOYSA-N
CC1=C(C=C(C=C1)S(=O)C)Br
C8H9BrOS
CC1=C(C=C(C=C1)S(=O)C)Br
2-bromo-1-methyl-4-methylsulfinylbenzene
2-bromo-4-methanesulfinyl-1-methylbenzene
null
null
null
InChI=1S/C12H8N2.C11H7ClN.F6P.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-7(2,3,4,5)6;/h1-8H;1-4,6-8H;;/q;2*-1;+2
BQIHNHSUNCUDLQ-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].ClC1=CC=C2C3=CC=CC=[N]3[Pt++]3([C-]2=C1)[N]1=CC=CC2=C1C1=C(C=CC=[N]31)C=C2 |c:13,15,20,25,27,32,38,t:7,9,11,23,30,34,(3.29,1.33,;4.83,1.33,;6.37,1.33,;4.06,2.67,;5.6,,;5.6,2.67,;4.06,,;9.66,8.88,;8.32,9.65,;8.32,11.19,;6.99,11.96,;5.66,11.19,;4.19,11.67,;3.57,13.08,;2.03,13.24,;1.1...
C23H15ClF6N3PPt
null
null
null
null
null
null
InChI=1S/C24H26N2O7/c1-2-30-23(29)18-17(14-10-6-7-11-15(14)25-18)26-22-20(28)19(27)21-16(32-22)12-31-24(33-21)13-8-4-3-5-9-13/h3-11,16,19-22,24-28H,2,12H2,1H3/t16-,19-,20-,21-,22-,24?/m1/s1
BQIHSTJDPQFEPC-DVHQUBHLSA-N
[H][C@@]12COC(O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](NC1=C(NC3=CC=CC=C13)C(=O)OCC)O2)C1=CC=CC=C1
C24H26N2O7
CCOC(=O)C1=C(C2=CC=CC=C2N1)NC3C(C(C4C(O3)COC(O4)C5=CC=CC=C5)O)O
ethyl 3-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]-1H-indole-2-carboxylate
ethyl 3-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]amino}-1H-indole-2-carboxylate
{"alternativeParents":["CHEMONTID:0002203","CHEMONTID:0002011","CHEMONTID:0002497","CHEMONTID:0002554","CHEMONTID:0002458","CHEMONTID:0001314","CHEMONTID:0002279","CHEMONTID:0002257","CHEMONTID:0001540","CHEMONTID:0002012","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0001238","CHEMONTID:0002467","CHEMONTID:000166...
null
null
InChI=1S/C19H11Cl2F3N4OS/c20-13-6-12(19(22,23)24)9-26-14(13)7-16(29)28(10-11-4-2-1-3-5-11)18-27-17(21)15(8-25)30-18/h1-6,9H,7,10H2
BQIIRXZBCOMGCO-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(CC(=O)N(CC2=CC=CC=C2)C2=NC(Cl)=C(S2)C#N)N=C1
C19H11Cl2F3N4OS
null
null
N-benzyl-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(4-chloro-5-cyano-1,3-thiazol-2-yl)acetamide
null
null
null
InChI=1S/C19H23N3O3/c1-21-11-16-15-9-13(19(23)24)5-8-17(15)22(18(16)20-21)10-12-3-6-14(25-2)7-4-12/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3,(H,23,24)/t12-,14-
BQIITSCBGYSJNV-MQMHXKEQSA-N
CO[C@H]1CC[C@H](CN2C3=CC=C(C=C3C3=CN(C)N=C23)C(O)=O)CC1
C19H23N3O3
null
null
2-methyl-8-{[(1r,4r)-4-methoxycyclohexyl]methyl}-2H,8H-pyrazolo[3,4-b]indole-5-carboxylic acid
null
null
null
InChI=1S/C59H32N2O3/c1-6-18-45-36(12-1)37-13-2-7-19-46(37)59(45)47-28-25-33(34-24-27-40-38-14-3-8-20-48(38)64-53(40)32-34)30-44(47)57-58(59)61-55(35-26-29-51-43(31-35)39-15-4-9-21-49(39)62-51)56(60-57)42-17-11-23-52-54(42)41-16-5-10-22-50(41)63-52/h1-32H
BQINGWCSFFATNX-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C(N=C2C3=CC(=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=N1)C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C59H32N2O3
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=C(N=C2C3=CC(=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=N1)C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
null
3'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-2'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-6'-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}spiro[fluorene-9,9'-indeno[1,2-b]pyrazine]
null
null
null
InChI=1S/C25H20F6N4O6S/c1-3-10-42(38)19-16(25(29,30)31)7-6-15(18(19)26)22(36)35(23-33-32-21(41-23)20(27)28)12-39-24(37)40-14-5-4-13-8-9-34(2)17(13)11-14/h4-9,11,20H,3,10,12H2,1-2H3
BQIQWTGEHDWRCT-UHFFFAOYSA-N
CCC[S](=O)C1=C(C=CC(C(=O)N(COC(=O)OC2=CC=C3C=CN(C)C3=C2)C2=NN=C(O2)C(F)F)=C1F)C(F)(F)F
C25H20F6N4O6S
null
null
{N-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[2-fluoro-3-(propane-1-sulfinyl)-4-(trifluoromethyl)phenyl]formamido}methyl 1-methyl-1H-indol-6-yl carbonate
null
null
null
InChI=1S/C14H8ClN5O2S/c15-8-4-16-13(17-5-8)12(14-20-19-6-21-14)22-9-1-2-10-11(3-9)23-7-18-10/h1-7,12H
BQIRORUVFAQPKZ-UHFFFAOYSA-N
ClC1=CN=C(N=C1)C(OC1=CC=C2N=CSC2=C1)C1=NN=CO1
C14H8ClN5O2S
null
null
6-[(5-chloropyrimidin-2-yl)(1,3,4-oxadiazol-2-yl)methoxy]-1,3-benzothiazole
null
null
null
InChI=1S/C20H18ClNO5/c1-11-8-14(27-13-6-7-15(21)16(10-13)22(25)26)9-12(2)19(11)20-17(23)4-3-5-18(20)24/h6-10,23H,3-5H2,1-2H3
BQIRRDOWJIYKRX-UHFFFAOYSA-N
CC1=CC(OC2=CC(=C(Cl)C=C2)[N](=O)=O)=CC(C)=C1C1=C(O)CCCC1=O
C20H18ClNO5
null
null
2-[4-(4-chloro-3-nitrophenoxy)-2,6-dimethylphenyl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C32H19ClF3N5O5S/c33-23-16-21(32(34,35)36)18-38-28(23)41-29(26(24(17-37)40-41)19-8-3-1-4-9-19)39-31(44)46-30(27(43)20-10-5-2-6-11-20)45-25(42)14-13-22-12-7-15-47-22/h1-16,18,30H,(H,39,44)
BQJDIIOHZMXPHO-UHFFFAOYSA-N
FC(F)(F)C1=CC(Cl)=C(N=C1)N1N=C(C#N)C(=C1NC(=O)OC(OC(=O)C=CC1=CC=CS1)C(=O)C1=CC=CC=C1)C1=CC=CC=C1
C32H19ClF3N5O5S
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-phenylethyl 3-(thiophen-2-yl)prop-2-enoate
null
null
null
InChI=1S/C27H24NO.BF4/c1-28(2)25-16-13-21(14-17-25)15-18-26-19-24(22-9-5-3-6-10-22)20-27(29-26)23-11-7-4-8-12-23;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1/b18-15+;
BQJDZHCRYZUPOG-FLNCGGNMSA-N
[F-][B+3]([F-])([F-])[F-].CN(C)C1=CC=C(\C=C\C2=[O+]C(=CC(=C2)C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C27H24BF4NO
null
null
2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,6-diphenyl-1λ⁴-pyran-1-ylium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C11H13NO4S2/c1-18(15,16)9-3-2-7(11(13)14)10-8(9)4-6(5-12)17-10/h2-3,6H,4-5,12H2,1H3,(H,13,14)
BQJHJQLOXJSKTH-UHFFFAOYSA-N
C[S](=O)(=O)C1=C2CC(CN)SC2=C(C=C1)C(O)=O
C11H13NO4S2
CS(=O)(=O)C1=C2CC(CN)SC2=C(C=C1)C(O)=O
null
2-(aminomethyl)-4-methanesulfonyl-2,3-dihydro-1-benzothiophene-7-carboxylic acid
null
null
null
InChI=1S/C26H37NO3.ClH/c1-27(17-7-11-21-9-5-4-6-10-21)18-8-14-26(28)15-12-22-19-24(29-2)25(30-3)20-23(22)13-16-26;/h4-6,9-10,19-20,28H,7-8,11-18H2,1-3H3;1H
BQJHONAMSJCWHO-UHFFFAOYSA-N
Cl.COC1=C(OC)C=C2CCC(O)(CCCN(C)CCCC3=CC=CC=C3)CCC2=C1
C26H38ClNO3
null
null
2,3-dimethoxy-7-{3-[methyl(3-phenylpropyl)amino]propyl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ol hydrochloride
null
null
null
InChI=1S/C66H53N/c1-4-16-49(17-5-1)65(50-18-6-2-7-19-50)62-27-15-12-24-58(62)59-41-55(36-37-63(59)65)67(53-32-28-48(29-33-53)64-42-45-38-46(43-64)40-47(39-45)44-64)54-34-30-52(31-35-54)66(51-20-8-3-9-21-51)60-25-13-10-22-56(60)57-23-11-14-26-61(57)66/h1-37,41,45-47H,38-40,42-44H2/i28D,29D,32D,33D
BQJHTAMPYOOPKG-NIAACOHHSA-N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1)C12CC3CC(CC(C3)C1)C2
C66H53N
[2H]C1=C([2H])C(=C([2H])C([2H])=C1N(C1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1)C12CC3CC(CC(C3)C1)C2
null
N-[4-(adamantan-1-yl)(2,3,5,6-²H₄)phenyl]-9,9-diphenyl-N-[4-(9-phenyl-9H-fluoren-9-yl)phenyl]-9H-fluoren-3-amine
null
null
null
InChI=1S/C24H27ClN6O2S/c1-13(2)16-8-7-9-20(31-24(32)30(5)28-29-31)18(16)12-33-21-10-14(3)17(11-19(21)25)22-23(34-6)27-15(4)26-22/h7-11,13H,12H2,1-6H3,(H,26,27)
BQJLBRDTNRHFKX-UHFFFAOYSA-N
CSC1=C(NC(C)=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1C
C24H27ClN6O2S
null
null
1-[2-({2-chloro-5-methyl-4-[2-methyl-4-(methylsulfanyl)-1H-imidazol-5-yl]phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H27F4N5O4/c1-37(2)12-13-38-25-10-8-20(30(32,33)34)14-23(25)35-26(38)16-39-24-11-9-21(31)15-22(24)27(28(39)40)36-43-17-18-4-6-19(7-5-18)29(41)42-3/h4-11,14-15H,12-13,16-17H2,1-3H3
BQJLGTWREGBHOB-UHFFFAOYSA-N
COC(=O)C1=CC=C(CON=C2C(=O)N(CC3=NC4=CC(=CC=C4N3CCN(C)C)C(F)(F)F)C3=CC=C(F)C=C23)C=C1
C30H27F4N5O4
COC(=O)C1=CC=C(CON=C2C(=O)N(CC3=NC4=CC(=CC=C4N3CCN(C)C)C(F)(F)F)C3=CC=C(F)C=C23)C=C1
methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
methyl 4-[({[1-({1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl}methyl)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}oxy)methyl]benzoate
{"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0000211","CHEMONTID:0000321","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C16H9F3N4O3S2/c17-16(18,19)26-9-1-2-21-11(5-9)12-13(24)22-3-4-27-15(22)23(14(12)25)7-10-6-20-8-28-10/h1-6,8H,7H2
BQJLPVYKRDZXSS-UHFFFAOYSA-N
FC(F)(F)OC1=CC=NC(=C1)[C-]1C(=O)N2C=CSC2=[N+](CC2=CN=CS2)C1=O
C16H9F3N4O3S2
null
null
5,7-dioxo-8-[(1,3-thiazol-5-yl)methyl]-6-[4-(trifluoromethoxy)pyridin-2-yl]-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C6H12FN/c1-4-2-5(8)3-6(4)7/h4-6H,2-3,8H2,1H3/t4-,5-,6+/m1/s1
BQJNBCJRXNTUDW-BIWBQAJPSA-N
C[C@@H]1C[C@@H](N)C[C@@H]1F
C6H12FN
null
null
(1R,3S,4R)-3-fluoro-4-methylcyclopentan-1-amine
null
null
null
InChI=1S/C22H24Cl2O3S/c1-6-21(4)19(25)18(20(26)22(5,7-2)27-21)14-11-17(28-12(14)3)15-10-13(23)8-9-16(15)24/h8-11,25H,6-7H2,1-5H3
BQJRWNPRINCJTP-UHFFFAOYSA-N
CCC1(C)OC(C)(CC)C(=O)C(C2=C(C)SC(=C2)C2=C(Cl)C=CC(Cl)=C2)=C1O
C22H24Cl2O3S
null
null
4-[5-(2,5-dichlorophenyl)-2-methylthiophen-3-yl]-2,6-diethyl-5-hydroxy-2,6-dimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C32H31FN6O4/c33-24-13-19(15-34)1-3-23(24)29-16-35-27-6-5-25(37-31(27)43-29)20-7-10-38(11-8-20)18-30-36-26-4-2-21(32(40)41)14-28(26)39(30)17-22-9-12-42-22/h1-6,13-14,20,22,29,35H,7-12,16-18H2,(H,40,41)/t22-,29?/m0/s1
BQJVUZBIBGUKNE-RBQQCVMASA-N
OC(=O)C1=CC=C2N=C(CN3CCC(CC3)C3=CC=C4NCC(OC4=N3)C3=C(F)C=C(C=C3)C#N)N(C[C@@H]3CCO3)C2=C1
C32H31FN6O4
OC(=O)C1=CC=C2N=C(CN3CCC(CC3)C3=CC=C4NCC(OC4=N3)C3=C(F)C=C(C=C3)C#N)N(CC3CCO3)C2=C1
null
2-({4-[3-(4-cyano-2-fluorophenyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]piperidin-1-yl}methyl)-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C12H18N2O2/c1-9-11(10(2)16-13-9)8-12(15)14-6-4-3-5-7-14/h3-8H2,1-2H3
BQJXWBODNWBEEJ-UHFFFAOYSA-N
CC1=C(CC(=O)N2CCCCC2)C(C)=NO1
C12H18N2O2
CC1=C(C(=NO1)C)CC(=O)N2CCCCC2
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-piperidin-1-ylethanone
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(piperidin-1-yl)ethan-1-one
{"alternativeParents":["CHEMONTID:0001664","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000335","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C22H22Cl2N6O3/c1-3-11-29-21(32-4-2)19(24)20(26-29)14-9-10-18(16(23)12-14)33-13-15-7-5-6-8-17(15)30-22(31)25-27-28-30/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,28,31)
BQJZUBLUJIFNFF-UHFFFAOYSA-N
CCCN1N=C(C(Cl)=C1OCC)C1=CC(Cl)=C(OCC2=C(C=CC=C2)N2N=NNC2=O)C=C1
C22H22Cl2N6O3
null
null
1-(2-{[2-chloro-4-(4-chloro-5-ethoxy-1-propyl-1H-pyrazol-3-yl)phenoxy]methyl}phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20BrN5O4S/c1-4-32-18-7-5-6-16(27-21(28)26(2)24-25-27)14(18)11-30-17-9-8-13(10-15(17)22)19-20(29-3)31-12-23-19/h5-10,12H,4,11H2,1-3H3
BQKCBHLHJBUTGQ-UHFFFAOYSA-N
CCSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1=C(OC)OC=N1
C21H20BrN5O4S
null
null
1-(2-{[2-bromo-4-(5-methoxy-1,3-oxazol-4-yl)phenoxy]methyl}-3-(ethylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H27Br2N3O2S/c1-31(24-9-6-17-4-2-3-5-21(17)24)27(34)23-16-35-26(30-23)18-10-12-32(13-11-18)25(33)15-19-14-20(28)7-8-22(19)29/h2-5,7-8,14,16,18,24H,6,9-13,15H2,1H3/t24-/m1/s1
BQKCTNICGQKLLC-XMMPIXPASA-N
CN([C@@H]1CCC2=CC=CC=C12)C(=O)C1=CSC(=N1)C1CCN(CC1)C(=O)CC1=C(Br)C=CC(Br)=C1
C27H27Br2N3O2S
CN(C1CCC2=CC=CC=C12)C(=O)C1=CSC(=N1)C1CCN(CC1)C(=O)CC1=C(Br)C=CC(Br)=C1
null
2-{1-[2-(2,5-dibromophenyl)acetyl]piperidin-4-yl}-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C12H11FN2O2/c1-7-5-9(13)3-4-10(7)12(16)14-11-8(2)6-17-15-11/h3-6H,1-2H3,(H,14,15,16)
BQKHDENUJVJBDZ-UHFFFAOYSA-N
CC1=CON=C1NC(=O)C1=C(C)C=C(F)C=C1
C12H11FN2O2
null
null
4-fluoro-2-methyl-N-(4-methyl-1,2-oxazol-3-yl)benzamide
null
null
null
InChI=1S/C23H27N7O3/c1-15-8-16(9-24-21(15)32-3)29-7-5-19-18(11-29)22(26-13-25-19)33-17-4-6-30(10-17)23(31)20-12-28(2)14-27-20/h8-9,12-14,17H,4-7,10-11H2,1-3H3
BQKJEPOUMVWEIU-UHFFFAOYSA-N
CC1=CC(=CN=C1OC)N2CCC3=C(C2)C(=NC=N3)OC4CCN(C4)C(=O)C5=CN(C=N5)C
C23H27N7O3
CC1=CC(=CN=C1OC)N2CCC3=C(C2)C(=NC=N3)OC4CCN(C4)C(=O)C5=CN(C=N5)C
[3-[[6-(6-methoxy-5-methylpyridin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
2-methoxy-3-methyl-5-(4-{[1-(1-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]oxy}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl)pyridine
{"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0003023","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0002529","CHEMONTID:0004152","CHEMONTID:0000075","CHEMONTID:0002311","CHEMONTID:0001664","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:000413...
{"ca":1,"cn":2,"ep":2,"jp":3,"us":4,"uy":1,"wo":1}
null
InChI=1S/C16H7F7IN3O/c17-10-2-1-3-11(13(10)28-14-25-5-9(24)6-26-14)27-7-8(15(18,19)20)4-12(27)16(21,22)23/h1-7H
BQKPIEOYRQOEEC-UHFFFAOYSA-N
FC1=CC=CC(N2C=C(C=C2C(F)(F)F)C(F)(F)F)=C1OC1=NC=C(I)C=N1
C16H7F7IN3O
null
null
2-{2-[2,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-6-fluorophenoxy}-5-iodopyrimidine
null
null
null
InChI=1S/C38H55N8O14P/c1-4-6-7-26(38(55)56)42-34(51)29(19-31(41)49)45-37(54)32(20(3)5-2)46-36(53)27(17-22-10-14-24(15-11-22)60-61(57,58)59)44-35(52)28(18-30(40)48)43-33(50)25(39)16-21-8-12-23(47)13-9-21/h8-15,20,25-29,32,47H,4-7,16-19,39H2,1-3H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,50)(H,44,52)(H,45,54)(H,46,53)(H,55,56)...
BQKQHTYOAOJNNF-AUDBWQKVSA-N
CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O[P](O)(O)=O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)CC)C(O)=O
C38H55N8O14P
null
null
(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]-3-[4-(phosphonooxy)phenyl]propanamido]-3-methylpentanamido]-3-carbamoylpropanamido]hexanoic acid
null
null
null
InChI=1S/C11H23N3O/c1-7-8-14(12-9(2)3)11(5,6)10(4)13-15/h15H,7-8H2,1-6H3
BQKQZZLASDMUNS-UHFFFAOYSA-N
CCCN(N=C(C)C)C(C)(C)C(C)=NO
C11H23N3O
null
null
N-{3-methyl-3-[2-(propan-2-ylidene)-1-propylhydrazin-1-yl]butan-2-ylidene}hydroxylamine
null
null
null
InChI=1S/C20H17Cl2IOS/c1-11-18(24)17(19(22)20(2,3)25-11)14-10-12(8-9-15(14)21)13-6-4-5-7-16(13)23/h4-11H,1-3H3
BQKRJQXILADRPY-UHFFFAOYSA-N
CC1SC(C)(C)C(Cl)=C(C1=O)C1=CC(=CC=C1Cl)C1=C(I)C=CC=C1
C20H17Cl2IOS
null
null
5-chloro-4-{4-chloro-2'-iodo-[1,1'-biphenyl]-3-yl}-2,6,6-trimethyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C60H39N3O/c1-4-15-40(16-5-1)41-27-32-46(33-28-41)61(47-34-29-42(30-35-47)43-31-37-55-52(39-43)48-21-10-12-24-53(48)62(55)44-17-6-2-7-18-44)57-26-14-23-49-50-36-38-56-58(60(50)64-59(49)57)51-22-11-13-25-54(51)63(56)45-19-8-3-9-20-45/h1-39H
BQKSXBOXIAOTRI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC=C7)C8=CC=CC9=C8OC1=C9C=CC2=C1C1=CC=CC=C1N2C1=CC=CC=C1
C60H39N3O
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC=C7)C8=CC=CC9=C8OC1=C9C=CC2=C1C1=CC=CC=C1N2C1=CC=CC=C1
5-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-[1]benzofuro[3,2-c]carbazol-11-amine
N-{[1,1'-biphenyl]-4-yl}-9-phenyl-N-[4-(9-phenyl-9H-carbazol-3-yl)phenyl]-20-oxa-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-18-amine
null
{"ep":1,"us":2}
null
InChI=1S/C17H19NO2/c1-3-20-17(19)18-16(14-7-5-4-6-8-14)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3,(H,18,19)
BQKSYAGCSNOAHC-UHFFFAOYSA-N
CCOC(=O)NC(C1=CC=CC=C1)C1=CC=C(C)C=C1
C17H19NO2
CCOC(=O)NC(C1=CC=CC=C1)C2=CC=C(C=C2)C
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
ethyl N-[(4-methylphenyl)(phenyl)methyl]carbamate
{"alternativeparents":["CHEMONTID:0001091","CHEMONTID:0001162","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000369","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","su...
null
null
InChI=1S/C10H10ClN3/c11-9-3-1-8(2-4-9)7-14-10(12)5-6-13-14/h1-6H,7,12H2
BQKYYTMQFAWPSS-UHFFFAOYSA-N
NC1=CC=NN1CC1=CC=C(Cl)C=C1
C10H10ClN3
C1=CC(=CC=C1CN2C(=CC=N2)N)Cl
2-[(4-chlorophenyl)methyl]pyrazol-3-amine
1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
{"ca":1,"cn":1,"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C19H25N3O6S2/c1-7-22-18(24)14(16(23)20-12-9-8-10-13(11-12)29-6)15(17(21-22)27-5)28-30(25,26)19(2,3)4/h8-11H,7H2,1-6H3,(H,20,23)
BQKZAMLSLNHKKJ-UHFFFAOYSA-N
CCN1N=C(OC)C(O[S](=O)(=O)C(C)(C)C)=C(C(=O)NC2=CC(SC)=CC=C2)C1=O
C19H25N3O6S2
null
null
1-ethyl-3-methoxy-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropane-2-sulfonate
null
null
null
InChI=1S/C19H17BrCl2N2O2/c1-11(2)26-18(25)8-15(12-4-3-5-14(20)6-12)16(9-23)13-7-17(21)19(22)24-10-13/h3-7,10-11,15-16H,8H2,1-2H3/t15-,16+/m1/s1
BQLAEDLLBLUCRO-REIYMHPCSA-N
CC(C)OC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Cl)C(Cl)=C1)C1=CC(Br)=CC=C1
C19H17BrCl2N2O2
null
null
propan-2-yl (3S,4R)-3-(3-bromophenyl)-4-cyano-4-(5,6-dichloropyridin-3-yl)butanoate
null
null
null
InChI=1S/C21H26N6O2S2/c1-6-20(23-22-15(4)19-11-16(12-29-19)30-7-2)31-13-17-14(3)9-8-10-18(17)27-21(28)26(5)24-25-27/h8-12H,6-7,13H2,1-5H3
BQLDFXKQRRHCTF-UHFFFAOYSA-N
CCSC1=COC(=C1)C(C)=NN=C(CC)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C21H26N6O2S2
null
null
1-[2-({[1-(2-{1-[4-(ethylsulfanyl)furan-2-yl]ethylidene}hydrazin-1-ylidene)propyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H19NO10/c1-2-38-28(35)21-14-20-22(40-29(21)36)10-9-19-26(18-8-7-15(32)13-23(18)39-27(19)20)16-5-3-4-6-17(16)30(37)41-31-24(33)11-12-25(31)34/h3-10,13-14H,2,11-12H2,1H3
BQLGJCQXBGSKNU-UHFFFAOYSA-N
CCOC(=O)C1=CC2=C(OC1=O)C=CC1=C2OC2=CC(=O)C=CC2=C1C1=C(C=CC=C1)C(=O)ON1C(=O)CCC1=O
C30H19NO10
null
null
ethyl 10-(2-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,7-dioxo-2,7-dihydro-1,5-dioxatetraphene-3-carboxylate
null
null
null
InChI=1S/C10H7NO2S/c12-14(13)9-6-2-4-7-3-1-5-8(11-14)10(7)9/h1-2,4-6H,3H2
BQLKWRXZNNCGFT-UHFFFAOYSA-N
O=[S]1(=O)N=C2C=CCC3=C2C1=CC=C3
C10H7NO2S
null
null
2λ⁶-thia-3-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,5,8(12),9-pentaene-2,2-dione
null
null
null
InChI=1S/C58H44N2O/c1-58(2,3)44-31-35-46(36-32-44)59(45-33-28-41(29-34-45)43-30-37-50-49-18-9-12-23-55(49)61-56(50)38-43)53-21-13-22-54(57(53)42-26-24-40(25-27-42)39-14-5-4-6-15-39)60-51-19-10-7-16-47(51)48-17-8-11-20-52(48)60/h4-38H,1-3H3
BQLLBIDJFWFZAC-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC=CC(N2C3=CC=CC=C3C3=CC=CC=C23)=C1C1=CC=C(C=C1)C1=CC=CC=C1
C58H44N2O
null
null
2-{[1,1'-biphenyl]-4-yl}-N-(4-tert-butylphenyl)-3-(9H-carbazol-9-yl)-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)aniline
null
null
null
InChI=1S/C42H70N10O16/c1-5-22(4)33(44)41(66)52-15-9-12-30(52)39(64)49-27(19-53)37(62)48-26(16-21(2)3)40(65)51-14-8-11-29(51)38(63)45-23(10-6-7-13-43)34(59)46-24(17-31(55)56)35(60)47-25(18-32(57)58)36(61)50-28(20-54)42(67)68/h21-30,33,53-54H,5-20,43-44H2,1-4H3,(H,45,63)(H,46,59)(H,47,60)(H,48,62)(H,49,64)(H,50,61)(H,55,...
BQLLGDYLEQIMNP-VIMZKHIESA-N
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C42H70N10O16
null
null
(3S)-3-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-carboxypropanamido]-3-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C13H7BrIN5OS/c14-12-18-7-20(19-12)11-8(6-21)2-1-3-10(11)22-13-16-4-9(15)5-17-13/h1-7H
BQLUCQUVNYLGIS-UHFFFAOYSA-N
BrC1=NN(C=N1)C1=C(SC2=NC=C(I)C=N2)C=CC=C1C=O
C13H7BrIN5OS
null
null
2-(3-bromo-1H-1,2,4-triazol-1-yl)-3-[(5-iodopyrimidin-2-yl)sulfanyl]benzaldehyde
null
null
null
InChI=1S/C17H23N3O4S/c1-17(16(23)24)11-25-15(18-17)12-3-2-4-13(14(12)22)20-7-5-19(6-8-20)9-10-21/h2-4,21-22H,5-11H2,1H3,(H,23,24)/t17-/m1/s1
BQLUNBLYYFBJBE-QGZVFWFLSA-N
C[C@@]1(CSC(=N1)C1=C(O)C(=CC=C1)N1CCN(CCO)CC1)C(O)=O
C17H23N3O4S
null
null
(4S)-2-{2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
null
{"jp":1}
null
InChI=1S/C23H15BrClF6N3O/c1-21(35,23(29,30)31)18-13-6-2-3-7-16(13)34(20(18)33-17-8-4-5-9-32-17)19-14(24)10-12(11-15(19)25)22(26,27)28/h2-11,35H,1H3,(H,32,33)
BQLVBEUVCOPHJH-UHFFFAOYSA-N
CC(O)(C1=C(NC2=CC=CC=N2)N(C2=CC=CC=C12)C1=C(Br)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F
C23H15BrClF6N3O
null
null
2-{1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2-[(pyridin-2-yl)amino]-1H-indol-3-yl}-1,1,1-trifluoropropan-2-ol
null
null
null