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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/C25H31F2N3O2S/c1-5-13-29(2)16-25(23(31)28-20-11-6-7-12-21(20)33-4)19(15-30(3)24(25)32)17-9-8-10-18(14-17)22(26)27/h6-12,14,19,22H,5,13,15-16H2,1-4H3,(H,28,31)
ANDOSSSADXHIEP-UHFFFAOYSA-N
CCCN(C)CC1(C(CN(C)C1=O)C1=CC(=CC=C1)C(F)F)C(=O)NC1=C(SC)C=CC=C1
C25H31F2N3O2S
null
null
4-[3-(difluoromethyl)phenyl]-1-methyl-3-{[methyl(propyl)amino]methyl}-N-[2-(methylsulfanyl)phenyl]-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C22H19F3N2S/c1-14-9-17(3-4-19(14)22(23,24)25)21(12-28-13-21)20-15(2)10-27-11-18(20)16-5-7-26-8-6-16/h3-11H,12-13H2,1-2H3
ANDUFECUYXJXMW-UHFFFAOYSA-N
CC1=C(C(=CN=C1)C1=CC=NC=C1)C1(CSC1)C1=CC(C)=C(C=C1)C(F)(F)F
C22H19F3N2S
null
null
5-methyl-4-{3-[3-methyl-4-(trifluoromethyl)phenyl]thietan-3-yl}-3,4'-bipyridine
null
null
null
InChI=1S/C15H14N2O2S.ClH/c1-19-12-6-7-13-14(8-12)20-15(17-13)16-9-10-2-4-11(18)5-3-10;/h2-8,18H,9H2,1H3,(H,16,17);1H
ANDZJGYCSZJOEU-UHFFFAOYSA-N
Cl.COC1=CC=C2N=C(NCC3=CC=C(O)C=C3)SC2=C1
C15H15ClN2O2S
null
null
4-{[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl}phenol hydrochloride
null
null
null
InChI=1S/C40H22N4S3/c1-3-12-23(13-4-1)37-42-38(24-14-5-2-6-15-24)44-39(43-37)34-33-27-17-8-10-21-30(27)45-31(33)22-32-35(34)41-40(47-32)28-19-11-18-26-25-16-7-9-20-29(25)46-36(26)28/h1-22H
ANDZPXWNRIASJZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C5=CC=CC=C5SC4=CC6=C3N=C(S6)C7=CC=CC8=C7SC9=CC=CC=C89)C1=CC=CC=C1
C40H22N4S3
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C5=CC=CC=C5SC4=CC6=C3N=C(S6)C7=CC=CC8=C7SC9=CC=CC=C89)C1=CC=CC=C1
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8,12-dithia-14-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(16),2,4,6,9,11(15),13-heptaene
null
null
null
InChI=1S/C38H79NO.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h40H,3-38H2,1-2H3;1H
ANDZTSYCFPBCBP-UHFFFAOYSA-N
Br.CCCCCCCCCCCCCCCCCCN(CCO)CCCCCCCCCCCCCCCCCC
C38H80BrNO
null
null
2-(dioctadecylamino)ethan-1-ol hydrobromide
null
null
null
InChI=1S/C24H23FN8O/c1-14(2)33-23(27-13-28-33)19-6-5-18-21(29-19)24(32-9-11-34-12-10-32)31-22(30-18)20-15-7-8-26-17(15)4-3-16(20)25/h3-8,13-14,26H,9-12H2,1-2H3
ANECYGBTSSDLAK-UHFFFAOYSA-N
CC(C)N1N=CN=C1C1=NC2=C(C=C1)N=C(N=C2N1CCOCC1)C1=C2C=CNC2=CC=C1F
C24H23FN8O
CC(C)N1N=CN=C1C1=NC2=C(C=C1)N=C(N=C2N1CCOCC1)C1=C2C=CNC2=CC=C1F
4-[2-(5-fluoro-1H-indol-4-yl)-6-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]morpholine
5-fluoro-4-[4-(morpholin-4-yl)-6-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrido[3,2-d]pyrimidin-2-yl]-1H-indole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001859","CHEMONTID:0002497","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0001031","CHEMONTID:0002448","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0000099","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000...
{"jp":2,"ep":1,"ca":1,"us":4}
null
InChI=1S/C19H23NO6/c1-23-14-6-5-12(7-15(14)24-2)11-20-18(21)10-13-8-16(25-3)19(22)17(9-13)26-4/h5-9,22H,10-11H2,1-4H3,(H,20,21)
ANEDJWYWSVYENX-UHFFFAOYSA-N
COC1=C(C=C(C=C1)CNC(=O)CC2=CC(=C(C(=C2)OC)O)OC)OC
C19H23NO6
COC1=C(C=C(C=C1)CNC(=O)CC2=CC(=C(C(=C2)OC)O)OC)OC
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)acetamide
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)acetamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000190","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001663","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004121","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H13FN4S/c18-13-5-7-14(8-6-13)21-17(23)22-20-11-12-9-10-19-16-4-2-1-3-15(12)16/h1-11H,(H2,21,22,23)/b20-11+
ANEFXBGBVGMDMB-RGVLZGJSSA-N
C1=CC=C2C(=C1)C(=CC=N2)/C=N/NC(=S)NC3=CC=C(C=C3)F
C17H13FN4S
C1=CC=C2C(=C1)C(=CC=N2)C=NNC(=S)NC3=CC=C(C=C3)F
1-(4-fluorophenyl)-3-[(E)-quinolin-4-ylmethylideneamino]thiourea
3-(4-fluorophenyl)-1-[(E)-[(quinolin-4-yl)methylidene]amino]thiourea
null
null
null
InChI=1S/C19H15NO2/c21-19-20(18(13-22-19)15-8-2-1-3-9-15)17-12-6-10-14-7-4-5-11-16(14)17/h1-12,18H,13H2
ANEGNBYSMILRQR-UHFFFAOYSA-N
O=C1OCC(N1C1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1
C19H15NO2
null
null
3-(naphthalen-1-yl)-4-phenyl-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C15H23NO3/c1-3-19-15(18)8-10-16(9-5-11-17)14-7-4-6-13(2)12-14/h4,6-7,12,17H,3,5,8-11H2,1-2H3
ANEIDBBWTJTWBT-UHFFFAOYSA-N
CCOC(=O)CCN(CCCO)C1=CC(C)=CC=C1
C15H23NO3
null
null
ethyl 3-[(3-hydroxypropyl)(3-methylphenyl)amino]propanoate
null
null
null
InChI=1S/C28H32FN5O4/c1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21/h8-13,17,21,35H,4-7,14-16H2,1-3H3
ANEIVJXVYCYXHS-UHFFFAOYSA-N
CC1=C(C=CC(=N1)OC2CCC2)C3=NC4=C(N3CC5=CC=C(C=C5)F)C(=O)N(C(=O)N4C(C)C)CCCO
C28H32FN5O4
CC1=C(C=CC(=N1)OC2CCC2)C3=NC4=C(N3CC5=CC=C(C=C5)F)C(=O)N(C(=O)N4C(C)C)CCCO
8-(6-cyclobutyloxy-2-methylpyridin-3-yl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
8-(6-cyclobutoxy-2-methylpyridin-3-yl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C23H20ClF4N3O6.K/c1-3-8-29-20(21(33)34)37-13-6-4-12(5-7-13)36-17-10-16(15(25)9-14(17)24)31-19(32)11-18(23(26,27)28)30(2)22(31)35;/h4-7,9-11,20,29H,3,8H2,1-2H3,(H,33,34);
ANEKTXFBFOAIAJ-UHFFFAOYSA-N
[K].CCCNC(OC1=CC=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=C1)C(O)=O
C23H20ClF4KN3O6
[K].CCCNC(OC1=CC=C(OC2=C(Cl)C=C(F)C(=C2)N2C(=O)C=C(N(C)C2=O)C(F)(F)F)C=C1)C(O)=O
null
2-(4-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenoxy)-2-(propylamino)acetic acid potassium
null
null
null
InChI=1S/C12H8N3.3C4H9.Sn/c1-2-5-10(6-3-1)11-9-14-12-13-7-4-8-15(11)12;3*1-3-4-2;/h1-8H;3*1,3-4H2,2H3;
ANENOONOOOVZKP-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C1=C(N2C=CC=NC2=N1)C1=CC=CC=C1 |c:16,18,21,26,28,t:13,24,(11.42,5.33,;10.08,6.1,;8.75,5.33,;7.41,6.1,;6.08,5.33,;6.85,4,;6.08,2.67,;6.85,1.33,;6.08,,;5.31,6.67,;6.08,8,;7.62,8,;8.39,9.34,;4.75,4.56,;3.34,5.19,;2.31,4.05,;.77,4.05,;,2.71,;.77,1.38,;2.31,1.38,;3.08,2.71,;4.59,3.03,;3.02,6.7,;4.16,7.73...
C24H35N3Sn
null
null
3-phenyl-2-(tributylstannyl)imidazo[1,2-a]pyrimidine
null
null
null
InChI=1S/C24H29N9O2/c1-16-27-22-23(25-15-26-24(22)35-16)32-8-3-2-5-18(32)17-13-20-28-19(30-6-4-7-30)14-21(33(20)29-17)31-9-11-34-12-10-31/h13-15,18H,2-12H2,1H3
ANEQJCJCWPNRLJ-UHFFFAOYSA-N
CC1=NC2=C(N=CN=C2O1)N3CCCCC3C4=NN5C(=C4)N=C(C=C5N6CCOCC6)N7CCC7
C24H29N9O2
CC1=NC2=C(N=CN=C2O1)N3CCCCC3C4=NN5C(=C4)N=C(C=C5N6CCOCC6)N7CCC7
7-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine
4-[5-(azetidin-1-yl)-2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
null
{"wo":1}
null
InChI=1S/C28H28ClFN2/c1-19(2)25-17-22(25)9-5-21-8-12-24(27(30)16-21)26(15-20-6-10-23(29)11-7-20)28(3,4)32-14-13-31-18-32/h6-8,10-16,18-19,22,25H,17H2,1-4H3
ANEQRQVSSIQCBO-UHFFFAOYSA-N
CC(C)C1CC1C#CC1=CC(F)=C(C=C1)C(=CC1=CC=C(Cl)C=C1)C(C)(C)N1C=CN=C1
C28H28ClFN2
null
null
1-[4-(4-chlorophenyl)-3-(2-fluoro-4-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}phenyl)-2-methylbut-3-en-2-yl]-1H-imidazole
null
null
null
InChI=1S/C38H42N4O3.BrH/c1-38(2)35(18-15-29-13-16-31(40(3)4)25-34(29)43)42(33-17-14-28-7-5-6-8-32(28)36(33)38)26-27-9-11-30(12-10-27)37(44)39-19-20-41-21-23-45-24-22-41;/h5-18,25H,19-24,26H2,1-4H3,(H,39,44);1H
ANETUDFYAVHNJQ-UHFFFAOYSA-N
[Br-].CN(C)C1=CC(O)=C(C=CC2=[N+](CC3=CC=C(C=C3)C(=O)NCCN3CCOCC3)C3=C(C4=CC=CC=C4C=C3)C2(C)C)C=C1
C38H43BrN4O3
[Br-].CN(C)C1=CC(O)=C(C=CC2=[N+](CC3=CC=C(C=C3)C(=O)NCCN3CCOCC3)C3=C(C4=CC=CC=C4C=C3)C2(C)C)C=C1
null
2-{2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl}-1,1-dimethyl-3-[(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)methyl]-1H-benzo[e]indol-3-ium bromide
null
null
null
InChI=1S/C24H29ClFNS2/c1-4-7-23(16-18(3)5-2)29-24(27-21-9-6-8-20(26)17-21)14-15-28-22-12-10-19(25)11-13-22/h6,8-15,17-18,23H,4-5,7,16H2,1-3H3/b15-14+,27-24?
ANEVCFNMEDMDAB-GTZIZICPSA-N
CCCC(CC(C)CC)SC(\C=C\SC1=CC=C(Cl)C=C1)=NC1=CC(F)=CC=C1
C24H29ClFNS2
null
null
(2E)-3-[(4-chlorophenyl)sulfanyl]-N-(3-fluorophenyl)-1-[(6-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C13H17ClN.BrH/c1-5-9-15(3,4)11(2)12-7-6-8-13(14)10-12;/h1,6-8,10-11H,9H2,2-4H3;1H/q+1;/p-1
ANEWCICTBXQAAS-UHFFFAOYSA-M
[Br-].CC(C1=CC(Cl)=CC=C1)[N+](C)(C)CC#C
C13H17BrClN
null
null
[1-(3-chlorophenyl)ethyl]dimethyl(prop-2-yn-1-yl)azanium bromide
null
null
null
InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-5(7(10)3-6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;
ANEWPNHGMFLGAS-GAYQJXMFSA-N
CC(O)=O.NC(=N)N\N=C\C1=C(Cl)C=C(Cl)C=C1
C10H12Cl2N4O2
CC(=O)O.C1=CC(=C(C=C1Cl)Cl)C=NN=C(N)N
acetic acid;2-[(E)-(2,4-dichlorophenyl)methylideneamino]guanidine
N-[(E)-[(2,4-dichlorophenyl)methylidene]amino]guanidine; acetic acid
{"alternativeparents":["CHEMONTID:0001030","CHEMONTID:0000375","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0002564","intermediatenodes":["CHEMONTID:0001099"],"kingdom":"CHEMONTID:0000000","...
null
null
InChI=1S/C17H11F6N9O2/c1-30-15(33)31(29-28-30)11-4-2-3-10(16(18,19)20)9(11)7-34-13-6-5-12(32-25-8-24-27-32)14(26-13)17(21,22)23/h2-6,8H,7H2,1H3
ANEWWRVAVXQJCD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(N3N=CN=N3)C(=N2)C(F)(F)F)C(=CC=C1)C(F)(F)F
C17H11F6N9O2
null
null
1-methyl-4-[2-({[5-(2H-1,2,3,4-tetrazol-2-yl)-6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C38H63N11O12S/c1-17(2)9-23(44-32(54)22(39)11-28(52)53)33(55)46-25(15-62)34(56)48-29(18(3)4)35(57)42-13-26(50)41-14-27(51)47-30(19(5)6)37(59)49-31(20(7)8)36(58)45-24(38(60)61)10-21-12-40-16-43-21/h12,16-20,22-25,29-31,62H,9-11,13-15,39H2,1-8H3,(H,40,43)(H,41,50)(H,42,57)(H,44,54)(H,45,58)(H,46,55)(H,47,51)(H,48...
ANEWXWSXVDCLDV-OEHUNTOLSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C38H63N11O12S
null
null
(3S)-3-amino-3-{[(1S)-1-{[(1R)-1-{[(1S)-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C25H27IN4O3S/c1-14(2)17-8-7-9-21(30-25(31)29(5)27-28-30)20(17)13-33-22-11-15(3)18(10-16(22)4)19-12-23(26)34-24(19)32-6/h7-12,14H,13H2,1-6H3
ANEWZMUTIHOTPL-UHFFFAOYSA-N
COC1=C(C=C(I)S1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1C
C25H27IN4O3S
null
null
1-(2-{[4-(5-iodo-2-methoxythiophen-3-yl)-2,5-dimethylphenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H36N4O4S/c1-23(2,3)32(30,31)26-20-13-15-27(16-14-20)22(29)25-19-11-9-17(10-12-19)21(28)24-18-7-5-4-6-8-18/h9-12,18,20,26H,4-8,13-16H2,1-3H3,(H,24,28)(H,25,29)
ANEYVQGKLQZKAL-UHFFFAOYSA-N
CC(C)(C)S(=O)(=O)NC1CCN(CC1)C(=O)NC2=CC=C(C=C2)C(=O)NC3CCCCC3
C23H36N4O4S
CC(C)(C)S(=O)(=O)NC1CCN(CC1)C(=O)NC2=CC=C(C=C2)C(=O)NC3CCCCC3
4-(tert-butylsulfonylamino)-N-[4-(cyclohexylcarbamoyl)phenyl]piperidine-1-carboxamide
N-[4-(cyclohexylcarbamoyl)phenyl]-4-(2-methylpropane-2-sulfonamido)piperidine-1-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003137","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"us":6}
null
InChI=1S/C23H17F5N4O2S/c1-4-13-6-5-7-18(32-22(33)31(3)29-30-32)15(13)11-34-19-8-12(2)14(9-16(19)23(26,27)28)21-17(24)10-20(25)35-21/h4-10H,1,11H2,2-3H3
ANFBHENMXASQHR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(F)C=C(F)S3)C(C)=C2)C(F)(F)F)C(C=C)=CC=C1
C23H17F5N4O2S
null
null
1-(2-{[4-(3,5-difluorothiophen-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H31N11O3/c1-29-27(41)32-15-22-33-25(38(35-22)18-5-7-20-17(13-18)9-10-30-24(20)28)26(40)34-21-8-6-19(14-31-21)36(2)23(39)16-37-11-3-4-12-37/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H2,28,30)(H2,29,32,41)(H,31,34,40)
ANFBTRAEJXALQJ-UHFFFAOYSA-N
CNC(=O)NCC1=NN(C(=N1)C(=O)NC1=CC=C(C=N1)N(C)C(=O)CN1CCCC1)C1=CC2=C(C=C1)C(N)=NC=C2
C27H31N11O3
null
null
1-(1-aminoisoquinolin-6-yl)-N-{5-[N-methyl-2-(pyrrolidin-1-yl)acetamido]pyridin-2-yl}-3-{[(methylcarbamoyl)amino]methyl}-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C57H47N/c1-36-11-17-39(18-12-36)43-25-31-53-50(33-43)51-34-44(40-19-13-37(2)14-20-40)26-32-54(51)58(53)46-28-23-42(24-29-46)55-47-9-7-8-10-48(47)56(41-21-15-38(3)16-22-41)52-35-45(57(4,5)6)27-30-49(52)55/h7-35H,1-6H3
ANFGNFIAAWSZEN-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC=C(C)C=C1)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C)C=C2)C2=C1C=CC(=C2)C(C)(C)C
C57H47N
CC1=CC=C(C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC=C(C)C=C1)C1=CC=C(C=C1)C1=C2C=CC=CC2=C(C2=CC=C(C)C=C2)C2=C1C=CC(=C2)C(C)(C)C
null
9-{4-[3-tert-butyl-10-(4-methylphenyl)anthracen-9-yl]phenyl}-3,6-bis(4-methylphenyl)-9H-carbazole
null
null
null
InChI=1S/C20H23ClN2O/c1-2-3-4-5-15-24-23-20(18-7-6-14-22-16-18)13-10-17-8-11-19(21)12-9-17/h6-14,16H,2-5,15H2,1H3/b13-10+,23-20-
ANFIFHUPYAYROU-UHFGDYHPSA-N
CCCCCCO/N=C(/C=C/C1=CC=C(C=C1)Cl)\C2=CN=CC=C2
C20H23ClN2O
CCCCCCON=C(C=CC1=CC=C(C=C1)Cl)C2=CN=CC=C2
(Z,E)-3-(4-chlorophenyl)-N-hexoxy-1-pyridin-3-ylprop-2-en-1-imine
(Z)-[(2E)-3-(4-chlorophenyl)-1-(pyridin-3-yl)prop-2-en-1-ylidene](hexyloxy)amine
null
null
null
InChI=1S/C28H37F2NS2/c1-6-21-12-10-14-27(24(21)8-3)32-18-17-28(31-22-15-16-25(29)26(30)19-22)33-23(7-2)13-9-11-20(4)5/h10,12,14-20,23H,6-9,11,13H2,1-5H3/b18-17+,31-28?
ANFJRZJHUIWVMM-JNRYOFBBSA-N
CCC(CCCC(C)C)SC(\C=C\SC1=C(CC)C(CC)=CC=C1)=NC1=CC(F)=C(F)C=C1
C28H37F2NS2
null
null
(2E)-3-[(2,3-diethylphenyl)sulfanyl]-N-(3,4-difluorophenyl)-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H20N4O5/c1-4-29-20(26)18-17(22-21-13-5-9-15(27-2)10-6-13)19(25)24(23-18)14-7-11-16(28-3)12-8-14/h5-12,17H,4H2,1-3H3
ANFKSAWXZDQMSE-UHFFFAOYSA-N
CCOC(=O)C1=NN(C(=O)C1N=NC1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1
C20H20N4O5
null
null
ethyl 1-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)diazen-1-yl]-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C14H10ClN5O2/c1-7-3-2-4-8(18-7)9-10(14(22)20-19-13(9)21)11-12(15)17-6-5-16-11/h2-6H,1H3,(H,19,21)(H,20,22)
ANFLWPSAVNDPLA-UHFFFAOYSA-N
CC1=NC(=CC=C1)C1=C(C(=O)NNC1=O)C1=NC=CN=C1Cl
C14H10ClN5O2
null
null
4-(3-chloropyrazin-2-yl)-5-(6-methylpyridin-2-yl)-1,2,3,6-tetrahydropyridazine-3,6-dione
null
null
null
InChI=1S/C63H38N4O/c64-39-40-27-29-42(30-28-40)46-15-10-16-48(38-46)61-65-60(44-34-31-43(32-35-44)47-36-33-41-13-4-5-14-45(41)37-47)66-62(67-61)53-22-11-21-51-50-19-6-8-23-54(50)63(59(51)53,49-17-2-1-3-18-49)55-24-12-26-57-58(55)52-20-7-9-25-56(52)68-57/h1-38H
ANFSNBFVLZGPNI-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C63H38N4O
N#CC1=CC=C(C=C1)C1=CC=CC(=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
null
3'-{4-[4-(naphthalen-2-yl)phenyl]-6-(9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-9-phenyl-9H-fluoren-1-yl)-1,3,5-triazin-2-yl}-[1,1'-biphenyl]-4-carbonitrile
null
null
null
InChI=1S/C29H34F7NS2/c1-5-19(2)9-6-7-10-21(4)39-26(37-23-13-14-25(30)20(3)17-23)15-16-38-24-12-8-11-22(18-24)27(28(31,32)33)29(34,35)36/h8,11-19,21,27H,5-7,9-10H2,1-4H3/b16-15+,37-26?
ANFVFQLCUQHXDG-QMZWOMQPSA-N
CCC(C)CCCCC(C)SC(\C=C\SC1=CC=CC(=C1)C(C(F)(F)F)C(F)(F)F)=NC1=CC(C)=C(F)C=C1
C29H34F7NS2
null
null
(2E)-N-(4-fluoro-3-methylphenyl)-3-{[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]sulfanyl}-1-[(7-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C7H5Cl2N3OS/c1-3-11-12-6(13)5(9)4(2-8)10-7(12)14-3/h2H2,1H3
ANFVWQUYPSRNNB-UHFFFAOYSA-N
CC1=NN2C(S1)=NC(CCl)=C(Cl)C2=O
C7H5Cl2N3OS
null
null
6-chloro-7-(chloromethyl)-2-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
null
null
null
InChI=1S/C29H35N3O3.HI/c1-4-35-28(33)22-16-18-24(19-17-22)30-29(34)31-26-14-7-8-15-27(26)32(2,3)20-23-12-9-11-21-10-5-6-13-25(21)23;/h5-6,9-13,16-19,26-27H,4,7-8,14-15,20H2,1-3H3,(H-,30,31,33,34);1H/t26-,27-;/m0./s1
ANFWHKIAPPESMS-WMXJXTQLSA-N
[I-].CCOC(=O)C1=CC=C(NC(=O)N[C@H]2CCCC[C@@H]2[N+](C)(C)CC2=CC=CC3=C2C=CC=C3)C=C1
C29H36IN3O3
null
null
(1S,2S)-2-({[4-(ethoxycarbonyl)phenyl]carbamoyl}amino)-N,N-dimethyl-N-[(naphthalen-1-yl)methyl]cyclohexan-1-aminium iodide
null
null
null
InChI=1S/C36H30N2O4/c39-31(32-34(40)30-23-25-9-7-21-37-22-8-14-29(33(25)37)35(30)42-36(32)41)20-17-24-15-18-28(19-16-24)38(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,10-13,15-20,23,40H,7-9,14,21-22H2/b20-17+
ANGCCBPWUDORRQ-LVZFUZTISA-N
OC1=C(C(=O)\C=C\C2=CC=C(C=C2)N(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)OC2=C3CCCN4CCCC(C=C12)=C34
C36H30N2O4
null
null
5-[(2E)-3-[4-(diphenylamino)phenyl]prop-2-enoyl]-6-hydroxy-3-oxa-13-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,5,7,9(17)-tetraen-4-one
null
null
null
InChI=1S/C36H37P3.C2H3N.F6P.Rh/c1-6-18-32(19-7-1)37(28-16-30-38(33-20-8-2-9-21-33)34-22-10-3-11-23-34)29-17-31-39(35-24-12-4-13-25-35)36-26-14-5-15-27-36;1-2-3;1-7(2,3,4,5)6;/h1-15,18-27H,16-17,28-31H2;1H3;;/q;;-1;+1
ANGCXGCELFTBOQ-UHFFFAOYSA-N
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CC#[N][Rh+]12[P](CCC[P]1(C1=CC=CC=C1)C1=CC=CC=C1)(CCC[P]2(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 |c:18,20,25,27,37,39,44,46,51,53,t:16,23,35,42,49,(5.64,1.33,;7.18,1.33,;8.72,1.33,;6.41,2.67,;7.95,,;7.95,2.67,;6.41,,;3.59,10.43,;5.13,10.43,;6.67,10.43,;8.21,10.43,;9.75,10.43,;10.52,9....
C38H40F6NP4Rh
null
null
null
null
null
null
InChI=1S/C22H15F5N4O3/c1-3-12-5-4-6-17(31-21(32)30(2)28-29-31)15(12)11-33-18-8-7-13(9-16(18)23)14-10-19(24)34-20(14)22(25,26)27/h3-10H,1,11H2,2H3
ANGHEQKVJXNRDN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C2=C(OC(F)=C2)C(F)(F)F)C(C=C)=CC=C1
C22H15F5N4O3
null
null
1-[3-ethenyl-2-({2-fluoro-4-[5-fluoro-2-(trifluoromethyl)furan-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H8F4N6O/c16-11-6-22-14(23-7-11)26-12-10(4-20)1-2-21-13(12)25-8-9(5-24-25)3-15(17,18)19/h1-2,5-8H,3H2
ANGMXRBBBLXZCG-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=CC=C2C#N)N2C=C(CC(F)(F)F)C=N2)N=C1
C15H8F4N6O
null
null
3-[(5-fluoropyrimidin-2-yl)oxy]-2-[4-(2,2,2-trifluoroethyl)-1H-pyrazol-1-yl]pyridine-4-carbonitrile
null
null
null
InChI=1S/C26H24F4N4O2S2/c1-6-15-10-18(24(37-5)38-15)17-11-20(26(28,29)30)23(12-21(17)27)36-13-19-16(14(2)3)8-7-9-22(19)34-25(35)33(4)31-32-34/h7-12H,2,6,13H2,1,3-5H3
ANGOZXHONWISKY-UHFFFAOYSA-N
CCC1=CC(=C(SC)S1)C1=CC(=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C26H24F4N4O2S2
null
null
1-[2-({4-[5-ethyl-2-(methylsulfanyl)thiophen-3-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-en-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H19ClOSi/c1-22(2)12-14-7-9-15(20)11-18(14)17-10-8-13-5-3-4-6-16(13)19(17)21-22/h3-11,17,19H,12H2,1-2H3/t17-,19-/m1/s1
ANGPLKQQPCZQAS-IEBWSBKVSA-N
[H][C@]12O[Si](C)(C)CC3=CC=C(Cl)C=C3[C@@]1([H])C=CC1=CC=CC=C21
C19H19ClOSi
[H]C12O[Si](C)(C)CC3=CC=C(Cl)C=C3C1([H])C=CC1=CC=CC=C21
null
(1R,11S)-4-chloro-9,9-dimethyl-10-oxa-9-silatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]nonadeca-2,4,6,12,14,16,18-heptaene
null
null
null
InChI=1S/C20H16F7IN6O4S/c1-4-39(36,37)16-13(31-12-5-9(28)7-29-34(12)16)10-6-11-14(32(2)15(10)35)33(3)17(30-11)38-8-18(21,22)19(23,24)20(25,26)27/h5-7H,4,8H2,1-3H3
ANGQEKXKVBKGOB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C=NN12)C1=CC2=C(N(C)C(OCC(F)(F)C(F)(F)C(F)(F)F)=N2)N(C)C1=O
C20H16F7IN6O4S
null
null
6-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-b]pyridazin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,4-dimethyl-3H,4H,5H-imidazo[4,5-b]pyridin-5-one
null
null
null
InChI=1S/C34H40N2.C3H6O.ClHO4.Cu/c1-23-17-25(3)31(26(4)18-23)21-35-33(29-13-9-7-10-14-29)34(30-15-11-8-12-16-30)36-22-32-27(5)19-24(2)20-28(32)6;1-2-3-4;2-1(3,4)5;/h7-20,33-36H,21-22H2,1-6H3;2,4H,1,3H2;(H,2,3,4,5);/q;;;+1/p-1
ANGUWBHXAGOHDP-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CC1=CC(C)=C(C[NH]2C(C([NH](CC3=C(C)C=C(C)C=C3C)[Cu+]22[CH2]=[CH]2CO)C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 |c:16,22,28,35,37,42,44,48,t:5,8,19,33,40,(8.08,3.08,;8.08,1.54,;6.54,1.54,;9.62,1.54,;8.08,,;16.16,7.31,;14.78,7.98,;14.67,9.52,;13.29,10.19,;13.18,11.73,;12.01,9.33,;10.63,10.01,;9.11,9.77,;8.34,11.1...
C37H46ClCuN2O5
null
null
null
null
null
null
InChI=1S/C16H14ClF3N4O2S/c1-3-23-13(25)10(8-21-15(23)17)12-14(27(26)4-2)24-6-5-9(16(18,19)20)7-11(24)22-12/h5-8H,3-4H2,1-2H3
ANGUYLFGXZPTPB-UHFFFAOYSA-N
CCN1C(Cl)=NC=C(C2=C(N3C=CC(=CC3=N2)C(F)(F)F)[S](=O)CC)C1=O
C16H14ClF3N4O2S
null
null
2-chloro-5-[3-(ethanesulfinyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-ethyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H26N2O8/c1-7-30-21(26)22(3)14-10-23-13-9-16(28-5)15(27-4)8-12(13)17(20(25)29-6)18(23)19(14)31-11(2)24/h8-9,14,19H,7,10H2,1-6H3/t14-,19+/m0/s1
ANGYXSNZNGQFNA-RUZQKAKOSA-N
CCOC(=O)N(C)[C@H]1CN2C3=CC(OC)=C(OC)C=C3C(C(=O)OC)=C2[C@@H]1OC(C)=O
C21H26N2O8
CCOC(=O)N(C)C1CN2C3=CC(OC)=C(OC)C=C3C(C(=O)OC)=C2C1OC(C)=O
null
methyl (1R,2S)-1-(acetyloxy)-2-[(ethoxycarbonyl)(methyl)amino]-6,7-dimethoxy-1H,2H,3H-benzo[b]pyrrolizine-9-carboxylate
null
null
null
InChI=1S/C10H16N2O3/c1-8(13)14-9(2)11-12-10(15-9)6-4-3-5-7-10/h3-7H2,1-2H3
ANHAXLUSWJFDQE-UHFFFAOYSA-N
CC(=O)OC1(C)OC2(CCCCC2)N=N1
C10H16N2O3
CC(=O)OC1(C)N=NC2(CCCCC2)O1
(2-methyl-1-oxa-3,4-diazaspiro[4.5]dec-3-en-2-yl) acetate
3-methyl-4-oxa-1,2-diazaspiro[4.5]dec-1-en-3-yl acetate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001236","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C25H30F2N2O4/c1-8-15-9-10-17-16(12-15)11-13(2)20(33-24(26)27)18(17)19-21(32-23(31)25(4,5)6)14(3)28-29(7)22(19)30/h9-10,12-13,24H,8,11H2,1-7H3
ANHHEWYVXZRKDH-UHFFFAOYSA-N
CCC1=CC=C2C(CC(C)C(OC(F)F)=C2C2=C(OC(=O)C(C)(C)C)C(C)=NN(C)C2=O)=C1
C25H30F2N2O4
null
null
5-[2-(difluoromethoxy)-6-ethyl-3-methyl-3,4-dihydronaphthalen-1-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H28N6O7S/c1-13-19(14(2)33-25-13)35(31,32)27-17(21(29)30)12-24-20(28)16-11-15(34-26-16)7-3-5-9-22-18-8-4-6-10-23-18/h4,6,8,10,15,17,27H,3,5,7,9,11-12H2,1-2H3,(H,22,23)(H,24,28)(H,29,30)
ANHKVDVHFOCRJC-UHFFFAOYSA-N
CC1=C(C(C)=NO1)[S](=O)(=O)NC(CNC(=O)C1=NOC(CCCCNC2=CC=CC=N2)C1)C(O)=O
C21H28N6O7S
null
null
2-(3,5-dimethyl-1,2-oxazole-4-sulfonamido)-3-[(5-{4-[(pyridin-2-yl)amino]butyl}-4,5-dihydro-1,2-oxazol-3-yl)formamido]propanoic acid
null
null
null
InChI=1S/C21H17N3O3S/c25-19-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)23-20(22-19)24-28(26,27)18-14-8-3-9-15-18/h1-15H,(H2,22,23,24,25)
ANHKXVYPLISPOF-UHFFFAOYSA-N
O=C1N=C(N[S](=O)(=O)C2=CC=CC=C2)NC1(C1=CC=CC=C1)C1=CC=CC=C1
C21H17N3O3S
null
null
N-(4-oxo-5,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)benzenesulfonamide
null
null
null
InChI=1S/C26H33FINS2/c1-5-7-8-12-24(19(3)6-2)31-26(29-21-14-15-22(27)20(4)18-21)16-17-30-25-13-10-9-11-23(25)28/h9-11,13-19,24H,5-8,12H2,1-4H3/b17-16+,29-26?
ANHLHADWQQISRK-BZIJKVNRSA-N
CCCCCC(SC(\C=C\SC1=C(I)C=CC=C1)=NC1=CC(C)=C(F)C=C1)C(C)CC
C26H33FINS2
null
null
(2E)-N-(4-fluoro-3-methylphenyl)-3-[(2-iodophenyl)sulfanyl]-1-[(3-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C13H8ClF3N2O4S/c14-6-3-18-13(19-4-6)22-8-2-1-7(15)11-10(8)12(23-24(11)20)21-5-9(16)17/h1-4,9,12H,5H2
ANHLLBAZCPFJCW-UHFFFAOYSA-N
FC(F)COC1O[S](=O)C2=C(F)C=CC(OC3=NC=C(Cl)C=N3)=C12
C13H8ClF3N2O4S
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-(2,2-difluoroethoxy)-7-fluoro-3H-2,1λ⁴-benzoxathiol-1-one
null
null
null
InChI=1S/C17H16BrN3O2S2/c1-11-4-2-3-5-14(11)20-17(24)25-10-15(22)21-16(23)19-13-8-6-12(18)7-9-13/h2-9H,10H2,1H3,(H,20,24)(H2,19,21,22,23)
ANHLSAZANVYNAV-UHFFFAOYSA-N
CC1=C(NC(=S)SCC(=O)NC(=O)NC2=CC=C(Br)C=C2)C=CC=C1
C17H16BrN3O2S2
CC1=C(NC(=S)SCC(=O)NC(=O)NC2=CC=C(Br)C=C2)C=CC=C1
null
N-(2-methylphenyl)[(2-{[(4-bromophenyl)carbamoyl]amino}-2-oxoethyl)sulfanyl]carbothioamide
null
null
null
InChI=1S/C28H28N6O9/c29-13-18-3-1-4-20(34(41)42)25(18)43-16-17-5-7-19(8-6-17)28(11-2-12-28)27(39)32(15-22(30)35)21(26(38)31-40)14-33-23(36)9-10-24(33)37/h1,3-8,21,40H,2,9-12,14-16H2,(H2,30,35)(H,31,38)/t21-/m1/s1
ANHPGHGLQQMCES-OAQYLSRUSA-N
NC(=O)CN([C@H](CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CCC1)C1=CC=C(COC2=C(C=CC=C2C#N)[N](=O)=O)C=C1
C28H28N6O9
NC(=O)CN(C(CN1C(=O)CCC1=O)C(=O)NO)C(=O)C1(CCC1)C1=CC=C(COC2=C(C=CC=C2C#N)N(=O)=O)C=C1
null
(2R)-2-[N-(carbamoylmethyl)-1-(1-{4-[(2-cyano-6-nitrophenoxy)methyl]phenyl}cyclobutyl)formamido]-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxypropanamide
null
null
null
InChI=1S/C21H18N4O2S/c26-19(23-13-17-2-1-11-28-17)12-14-3-6-16(7-4-14)24-21(27)18-8-5-15-9-10-22-20(15)25-18/h1-11H,12-13H2,(H,22,25)(H,23,26)(H,24,27)
ANHQERCNKOLISV-UHFFFAOYSA-N
O=C(CC1=CC=C(NC(=O)C2=CC=C3C=CNC3=N2)C=C1)NCC1=CC=CS1
C21H18N4O2S
C1=CSC(=C1)CNC(=O)CC2=CC=C(C=C2)NC(=O)C3=NC4=C(C=C3)C=CN4
N-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
N-[4-({[(thiophen-2-yl)methyl]carbamoyl}methyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0000213","CHEMONTID:0001326","CHEMONTID:0004817","CHEMONTID:0000097","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004712","...
null
null
InChI=1S/C16H13NOSSe/c18-13(10-12-6-2-1-3-7-12)11-20-16-17-14-8-4-5-9-15(14)19-16/h1-9H,10-11H2
ANHRSQJIUAUKCH-UHFFFAOYSA-N
O=C(C[Se]C1=NC2=CC=CC=C2S1)CC1=CC=CC=C1
C16H13NOSSe
O=C(C[Se]C1=NC2=CC=CC=C2S1)CC1=CC=CC=C1
null
1-(1,3-benzothiazol-2-ylselanyl)-3-phenylpropan-2-one
null
null
null
InChI=1S/C23H16Cl3F2N3/c24-18-4-2-17(20(25)13-18)3-5-19(23(27,28)31-12-11-29-15-31)21-6-1-16(14-30-21)7-8-22(26)9-10-22/h1-2,4-6,11-15H,3,9-10H2
ANHUEFFCGFIJPQ-UHFFFAOYSA-N
FC(F)(N1C=CN=C1)C(=CCC1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=N1)C#CC1(Cl)CC1
C23H16Cl3F2N3
null
null
5-[2-(1-chlorocyclopropyl)ethynyl]-2-[4-(2,4-dichlorophenyl)-1,1-difluoro-1-(1H-imidazol-1-yl)but-2-en-2-yl]pyridine
null
null
null
InChI=1S/C28H24Cl2F3N3O2/c29-20-7-5-19(6-8-20)3-2-14-35-15-11-27(12-16-35)18-36(26(37)22-4-1-13-34-25(22)30)24-17-21(9-10-23(24)27)38-28(31,32)33/h1-10,13,17H,11-12,14-16,18H2/b3-2+
ANHXFXHBXUHGEQ-NSCUHMNNSA-N
FC(F)(F)OC1=CC=C2C(=C1)N(CC21CCN(C\C=C\C2=CC=C(Cl)C=C2)CC1)C(=O)C1=C(Cl)N=CC=C1
C28H24Cl2F3N3O2
FC(F)(F)OC1=CC=C2C(=C1)N(CC21CCN(CC=CC2=CC=C(Cl)C=C2)CC1)C(=O)C1=C(Cl)N=CC=C1
null
1'-[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl]-1-(2-chloropyridine-3-carbonyl)-6-(trifluoromethoxy)-1,2-dihydrospiro[indole-3,4'-piperidine]
null
null
null
InChI=1S/C22H25F3N2O4S3/c1-5-8-13-9-10-14-16(12-13)32-21(33-22(23,24)25)17(14)18-19(31-34(4,29)30)15(7-3)26-27(11-6-2)20(18)28/h9-10,12H,5-8,11H2,1-4H3
ANHYHICHRXGNDB-UHFFFAOYSA-N
CCCN1N=C(CC)C(O[S](C)(=O)=O)=C(C2=C(SC(F)(F)F)SC3=CC(CCC)=CC=C23)C1=O
C22H25F3N2O4S3
null
null
3-ethyl-6-oxo-1-propyl-5-{6-propyl-2-[(trifluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C36H44N2O6/c1-4-5-17-38(29-13-9-12-27(19-29)26-10-7-6-8-11-26)34(39)22-37-21-30(28-14-15-32-33(20-28)44-24-43-32)35(36(40)41)31(37)23-42-18-16-25(2)3/h6-15,19-20,25,30-31,35H,4-5,16-18,21-24H2,1-3H3,(H,40,41)/t30-,31+,35-/m1/s1
ANHZDDGBICPLDL-WTLBPJHYSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1COCCC(C)C)C(O)=O)C1=CC=C2OCOC2=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C36H44N2O6
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[({[1,1'-biphenyl]-3-yl}(butyl)carbamoyl)methyl]-2-[(3-methylbutoxy)methyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C46H78N14O17/c1-21(2)16-28(41(71)57-29(46(76)77)17-22(3)4)56-40(70)26(10-13-33(49)64)55-44(74)37(24(6)62)59-38(68)23(5)52-39(69)25(9-12-32(48)63)54-42(72)30(20-61)58-43(73)31-8-7-15-60(31)45(75)27(11-14-34(50)65)53-36(67)19-51-35(66)18-47/h21-31,37,61-62H,7-20,47H2,1-6H3,(H2,48,63)(H2,49,64)(H2,50,65)(H,51,66)...
ANHZDYVVDLUATJ-YLKJYAMOSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)[C@@H](C)O)C(O)=O
C46H78N14O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[2-(2-aminoacetamido)acetamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C18H17FO2/c1-13(20)17(18(21)15-5-3-2-4-6-15)12-9-14-7-10-16(19)11-8-14/h2-8,10-11,17H,9,12H2,1H3
ANICCHXLWJDCLN-UHFFFAOYSA-N
CC(=O)C(CCC1=CC=C(C=C1)F)C(=O)C2=CC=CC=C2
C18H17FO2
CC(=O)C(CCC1=CC=C(C=C1)F)C(=O)C2=CC=CC=C2
2-[2-(4-fluorophenyl)ethyl]-1-phenylbutane-1,3-dione
2-[2-(4-fluorophenyl)ethyl]-1-phenylbutane-1,3-dione
null
null
null
InChI=1S/C18H18F4N6O/c1-10-14(28-9-12(8-24-28)18(20,21)22)5-4-13(25-10)6-7-23-17(29)15-11(2)26-27(3)16(15)19/h4-5,8-9H,6-7H2,1-3H3,(H,23,29)
ANIGKEMMUWUPOS-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)NCCC2=NC(C)=C(C=C2)N2C=C(C=N2)C(F)(F)F)=C1F
C18H18F4N6O
null
null
5-fluoro-1,3-dimethyl-N-(2-{6-methyl-5-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}ethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C29H25N2O2PS/c1-22(31-35(32,33)28-20-10-12-23-13-11-21-30-29(23)28)26-18-8-9-19-27(26)34(24-14-4-2-5-15-24)25-16-6-3-7-17-25/h2-22,31H,1H3/t22-/m1/s1
ANIHBVHIDFKROQ-JOCHJYFZSA-N
C[C@@H](N[S](=O)(=O)C1=CC=CC2=C1N=CC=C2)C1=C(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
C29H25N2O2PS
CC(NS(=O)(=O)C1=CC=CC2=C1N=CC=C2)C1=C(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
null
N-[(1R)-1-[2-(diphenylphosphanyl)phenyl]ethyl]quinoline-8-sulfonamide
null
null
null
InChI=1S/C9H18N2O3/c1-3-7(2)11-9(14)8(13)10-5-4-6-12/h7,12H,3-6H2,1-2H3,(H,10,13)(H,11,14)
ANIJVCJYYINEAG-UHFFFAOYSA-N
CCC(C)NC(=O)C(=O)NCCCO
C9H18N2O3
CCC(C)NC(=O)C(=O)NCCCO
N'-butan-2-yl-N-(3-hydroxypropyl)oxamide
N'-(butan-2-yl)-N-(3-hydroxypropyl)ethanediamide
{"alternativeParents":["CHEMONTID:0001663","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002309","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
null
null
InChI=1S/C23H18ClF2IN4O2/c1-3-13-9-14(15-10-19(26)20(27)11-18(15)25)7-8-22(13)33-12-16-17(24)5-4-6-21(16)31-23(32)30(2)28-29-31/h4-11H,3,12H2,1-2H3
ANINUBHSJKMTRH-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=CC(=C1)C1=C(F)C=C(I)C(F)=C1
C23H18ClF2IN4O2
null
null
1-{3-chloro-2-[({3-ethyl-2',5'-difluoro-4'-iodo-[1,1'-biphenyl]-4-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24FN5O3/c1-5-15-11-16(22-21(14(2)3)25-13-32-22)9-10-20(15)31-12-17-18(24)7-6-8-19(17)29-23(30)28(4)26-27-29/h6-11,13-14H,5,12H2,1-4H3
ANIONJJEUGIAIW-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(N=CO1)C(C)C
C23H24FN5O3
null
null
1-[2-({2-ethyl-4-[4-(propan-2-yl)-1,3-oxazol-5-yl]phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H12FIN4O/c20-14-11-22-19(23-12-14)26-17-8-4-7-15(21)18(17)25-16(9-10-24-25)13-5-2-1-3-6-13/h1-12H
ANJBHXWUAZRXPN-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N3N=CC=C3C3=CC=CC=C3)C(I)=CC=C2)N=C1
C19H12FIN4O
null
null
5-fluoro-2-[3-iodo-2-(5-phenyl-1H-pyrazol-1-yl)phenoxy]pyrimidine
null
null
null
InChI=1S/C19H17Cl2F4NO3/c1-17(2,14-8-12(22)3-4-15(14)27)9-18(29,19(23,24)25)16(28)26-13-6-10(20)5-11(21)7-13/h3-8,27,29H,9H2,1-2H3,(H,26,28)
ANJDXCAFJGGYCW-UHFFFAOYSA-N
CC(C)(CC(C(=O)NC1=CC(=CC(=C1)Cl)Cl)(C(F)(F)F)O)C2=C(C=CC(=C2)F)O
C19H17Cl2F4NO3
CC(C)(CC(C(=O)NC1=CC(=CC(=C1)Cl)Cl)(C(F)(F)F)O)C2=C(C=CC(=C2)F)O
N-(3,5-dichlorophenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
N-(3,5-dichlorophenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0002775","CHEMONTID:0003282","CHEMONTID:0002564","CHEMONTID:0004646","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0000331","CHEMONTID:0001670","CHEMONTID:0001663","CHEMONTID:0002609","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000394...
{"ca":8,"cn":8,"ep":15,"in":2,"jp":9,"sg":1,"us":13,"wo":14}
null
InChI=1S/C11H13BrO2S/c1-2-3-6-14-11(13)5-4-9-7-15-8-10(9)12/h4-5,7-8H,2-3,6H2,1H3/b5-4+
ANJHZMVCYJHATA-SNAWJCMRSA-N
CCCCOC(=O)\C=C\C1=CSC=C1Br
C11H13BrO2S
CCCCOC(=O)C=CC1=CSC=C1Br
butyl (E)-3-(4-bromothiophen-3-yl)prop-2-enoate
butyl (2E)-3-(4-bromothiophen-3-yl)prop-2-enoate
null
null
null
InChI=1S/C16H12Cl2O5.C12H11N.K/c1-23-13-5-2-8(10-4-3-9(17)7-12(10)18)6-11(13)14(15(19)20)16(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h2-7,14H,1H3,(H,19,20)(H,21,22);1-10,13H;
ANJIEHBXFNBQNU-UHFFFAOYSA-N
[K].N(C1=CC=CC=C1)C1=CC=CC=C1.COC1=C(C=C(C=C1)C1=C(Cl)C=C(Cl)C=C1)C(C(O)=O)C(O)=O
C28H23Cl2KNO5
null
null
2-{2',4'-dichloro-4-methoxy-[1,1'-biphenyl]-3-yl}propanedioic acid N-phenylaniline potassium
null
null
null
InChI=1S/C21H26N8O3S/c1-14-6-5-7-18(29-21(30)27(2)25-26-29)17(14)12-32-20(31-3)24-23-19(15-8-9-15)16-10-22-28(11-16)13-33-4/h5-7,10-11,15H,8-9,12-13H2,1-4H3
ANJJNLDAPBUJAE-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1CC1)C1=CN(CSC)N=C1
C21H26N8O3S
null
null
1-{2-[({2-[cyclopropyl({1-[(methylsulfanyl)methyl]-1H-pyrazol-4-yl})methylidene]hydrazin-1-ylidene}(methoxy)methoxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H15ClN2O2/c25-16-6-3-5-15(13-16)23-24-19(18-7-1-2-8-20(18)27-24)14-17(26-23)10-11-21(28)22-9-4-12-29-22/h1-14,27H/b11-10+
ANJKYOJKRLHGAM-ZHACJKMWSA-N
C1=CC=C2C(=C1)C3=C(N2)C(=NC(=C3)/C=C/C(=O)C4=CC=CO4)C5=CC(=CC=C5)Cl
C24H15ClN2O2
O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1)c1ccco1
(E)-3-[1-(3-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-1-(furan-2-yl)prop-2-en-1-one
(2E)-3-[1-(3-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-1-(furan-2-yl)prop-2-en-1-one
null
null
null
InChI=1S/C16H17F5N4O3/c1-27-8-11-5-12(15(26)23-6-13(17)18)24-25(11)7-10-2-3-22-14(4-10)28-9-16(19,20)21/h2-5,13H,6-9H2,1H3,(H,23,26)
ANJLZUOTEQZGDZ-UHFFFAOYSA-N
COCC1=CC(=NN1CC1=CC=NC(OCC(F)(F)F)=C1)C(=O)NCC(F)F
C16H17F5N4O3
null
null
N-(2,2-difluoroethyl)-5-(methoxymethyl)-1-{[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methyl}-1H-pyrazole-3-carboxamide
null
null
null
InChI=1S/C17H10BrF5N6O3S/c1-2-33(31,32)15-13(25-11-6-9(18)3-4-28(11)15)29-14(30)10-5-8(7-24-12(10)26-27-29)16(19,20)17(21,22)23/h3-7H,2H2,1H3
ANJSAEMBLMKYJT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)C=CN12)N1N=NC2=NC=C(C=C2C1=O)C(F)(F)C(F)(F)F
C17H10BrF5N6O3S
null
null
3-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C15H12F5N5O3S/c1-2-29(27,28)8-3-4-10(21)23-11(8)25-6-5-24-7-9(22-12(24)13(25)26)14(16,17)15(18,19)20/h3-7H,2H2,1H3,(H2,21,23)
ANKBOYDODOQNDV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(N)C=C1)N1C=CN2C=C(N=C2C1=O)C(F)(F)C(F)(F)F
C15H12F5N5O3S
CCS(=O)(=O)C1=C(N=C(N)C=C1)N1C=CN2C=C(N=C2C1=O)C(F)(F)C(F)(F)F
null
7-[6-amino-3-(ethanesulfonyl)pyridin-2-yl]-2-(1,1,2,2,2-pentafluoroethyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C16H18N4O4/c1-9(2)12-8-19-15(22)18(3)14(21)13-16(19,24-23)20(12)11-7-5-4-6-10(11)17-13/h4-7,9,12,23H,8H2,1-3H3/t12-,16-/m1/s1
ANKHAXAZSWGIQO-MLGOLLRUSA-N
CC(C)[C@H]1CN2C(=O)N(C(=O)C3=NC4=CC=CC=C4N1[C@@]32OO)C
C16H18N4O4
CC(C)C1CN2C(=O)N(C(=O)C3=NC4=CC=CC=C4N1C32OO)C
(15S,16S)-16-hydroperoxy-11-methyl-15-propan-2-yl-1,8,11,13-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,8-tetraene-10,12-dione
(15S,16S)-16-hydroperoxy-11-methyl-15-(propan-2-yl)-1,8,11,13-tetraazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2,4,6,8-tetraene-10,12-dione
null
null
null
InChI=1S/C20H22F3N3O2/c21-20(22,23)16-7-4-10-25-19(16)28-14-8-9-17(15(11-14)18(24)27)26-12-13-5-2-1-3-6-13/h4,7-11,13,26H,1-3,5-6,12H2,(H2,24,27)
ANKJPHANVCGTRG-UHFFFAOYSA-N
NC(=O)C1=C(NCC2CCCCC2)C=CC(OC2=C(C=CC=N2)C(F)(F)F)=C1
C20H22F3N3O2
null
null
2-[(cyclohexylmethyl)amino]-5-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzamide
null
null
null
InChI=1S/2C6H5ClO.C4H9NO/c2*7-5-3-1-2-4-6(5)8;1-3-6-4-2-5-1/h2*1-4,8H;5H,1-4H2
ANKJWQWCXZOWHR-UHFFFAOYSA-N
OC1=C(Cl)C=CC=C1.OC1=C(Cl)C=CC=C1.C1COCCN1
C16H19Cl2NO3
null
null
bis(2-chlorophenol); morpholine
null
null
null
InChI=1S/C20H20N4O3/c25-19(22-27)14-5-7-16(8-6-14)24-12-11-23(20(24)26)10-9-15-13-21-18-4-2-1-3-17(15)18/h1-8,13,21,27H,9-12H2,(H,22,25)
ANKRUZUIHDFRLX-UHFFFAOYSA-N
ONC(=O)C1=CC=C(C=C1)N1CCN(CCC2=CNC3=CC=CC=C23)C1=O
C20H20N4O3
C1CN(C(=O)N1CCC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)C(=O)NO
N-hydroxy-4-[3-[2-(1H-indol-3-yl)ethyl]-2-oxoimidazolidin-1-yl]benzamide
N-hydroxy-4-{3-[2-(1H-indol-3-yl)ethyl]-2-oxoimidazolidin-1-yl}benzamide
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0000176","CHEMONTID:0000321","CHEMONTID:0002257","CHEMONTID:0001149","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002547","...
null
null
InChI=1S/C25H24F3N7O4S/c1-13(36)33(2)19-11-10-18(38-4)20(29-19)21-22(25(26,27)28)40-23(30-21)39-12-16-15(14-8-9-14)6-5-7-17(16)35-24(37)34(3)31-32-35/h5-7,10-11,14H,8-9,12H2,1-4H3
ANKSFNSMXWJFAJ-UHFFFAOYSA-N
COC1=C(N=C(C=C1)N(C)C(C)=O)C1=C(SC(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=N1)C(F)(F)F
C25H24F3N7O4S
COC1=C(N=C(C=C1)N(C)C(C)=O)C1=C(SC(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=N1)C(F)(F)F
null
N-[6-(2-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-(trifluoromethyl)-1,3-thiazol-4-yl)-5-methoxypyridin-2-yl]-N-methylacetamide
null
null
null
InChI=1S/C16H17BrF3N3/c1-23-16(21-9-5-3-2-4-6-9)14(15(17)22-23)10-7-12(19)13(20)8-11(10)18/h7-9,21H,2-6H2,1H3
ANLMUQXVWFLRTR-UHFFFAOYSA-N
CN1N=C(Br)C(=C1NC1CCCCC1)C1=C(F)C=C(F)C(F)=C1
C16H17BrF3N3
null
null
3-bromo-N-cyclohexyl-1-methyl-4-(2,4,5-trifluorophenyl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C13H12BCl2N3O2S/c1-19(6-13-17-5-12(16)22-13)18-4-8-2-10-9(3-11(8)15)7-21-14(10)20/h2-5,20H,6-7H2,1H3
ANLPXZUKCJSYNK-UHFFFAOYSA-N
CN(CC1=NC=C(Cl)S1)N=CC1=C(Cl)C=C2COB(O)C2=C1
C13H12BCl2N3O2S
null
null
5-chloro-6-({2-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-methylhydrazin-1-ylidene}methyl)-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C15H16ClN3O3S2/c1-4-19-12(15(21)22-2)6-11(17-19)13-10(16)5-9(7-20)14(23)18(13)8-24-3/h5-7H,4,8H2,1-3H3
ANLSBTSIKCIGOK-UHFFFAOYSA-N
CCN1N=C(C=C1C(=O)OC)C1=C(Cl)C=C(C=O)C(=S)N1CSC
C15H16ClN3O3S2
null
null
methyl 3-{3-chloro-5-formyl-1-[(methylsulfanyl)methyl]-6-sulfanylidene-1,6-dihydropyridin-2-yl}-1-ethyl-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C21H18BrClF3N3O3S/c1-2-33(31)20-18(27-17-8-5-13(22)11-28(17)20)29(10-12-3-4-12)19(30)15-7-6-14(9-16(15)23)32-21(24,25)26/h5-9,11-12H,2-4,10H2,1H3
ANLTVMMFTFWWST-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(Br)=CN12)N(CC1CC1)C(=O)C1=C(Cl)C=C(OC(F)(F)F)C=C1
C21H18BrClF3N3O3S
null
null
N-[6-bromo-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-2-chloro-N-(cyclopropylmethyl)-4-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C24H22FN3O/c1-5-29-18-8-6-7-17(13-18)23-19-11-14(2)9-10-20(19)27-24(28-23)21-12-15(3)22(25)16(4)26-21/h6-13H,5H2,1-4H3
ANLVTLMULMVXKA-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C1=NC(=NC2=C1C=C(C)C=C2)C1=CC(C)=C(F)C(C)=N1
C24H22FN3O
null
null
4-(3-ethoxyphenyl)-2-(5-fluoro-4,6-dimethylpyridin-2-yl)-6-methylquinazoline
null
null
null
InChI=1S/C18H15NO3S3/c1-11(20)22-14-10-24-15(13-8-5-9-23-13)18(14)17(21)19-16(25-18)12-6-3-2-4-7-12/h2-9,14-15H,10H2,1H3/t14-,15+,18+/m0/s1
ANLWURZNKXODAR-HDMKZQKVSA-N
CC(=O)O[C@H]1CS[C@H](C2=CC=CS2)[C@]11SC(=NC1=O)C1=CC=CC=C1
C18H15NO3S3
null
null
(5S,6S,9S)-4-oxo-2-phenyl-6-(thiophen-2-yl)-1,7-dithia-3-azaspiro[4.4]non-2-en-9-yl acetate
null
null
null
InChI=1S/C19H18ClNO4/c1-18(2,3)25-17(23)21-15-10-9-13(20)11-14(15)19(24,16(21)22)12-7-5-4-6-8-12/h4-11,24H,1-3H3/t19-/m0/s1
ANLXJVRZVRVDPY-IBGZPJMESA-N
CC(C)(C)OC(=O)N1C2=CC=C(Cl)C=C2[C@](O)(C1=O)C1=CC=CC=C1
C19H18ClNO4
null
null
tert-butyl (3S)-5-chloro-3-hydroxy-2-oxo-3-phenyl-2,3-dihydro-1H-indole-1-carboxylate
null
null
null
InChI=1S/C14H12BrF4N3O2S/c1-2-22(6-5-15)13(25)23-10-7-8(3-4-9(10)16)11-20-12(24-21-11)14(17,18)19/h3-4,7H,2,5-6H2,1H3
ANMFBSJJTKXGED-UHFFFAOYSA-N
CCN(CCBr)C(=S)OC1=C(F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C14H12BrF4N3O2S
null
null
N-(2-bromoethyl)-N-ethyl-1-{2-fluoro-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}methanethioamide
null
null
null
InChI=1S/C65H84N10O18/c1-6-35(4)53(66)64(91)75-28-8-10-51(75)63(90)74-27-7-9-50(74)60(87)69-46(30-38-13-21-42(78)22-14-38)57(84)67-45(29-37-11-19-41(77)20-12-37)56(83)68-47(31-39-15-23-43(79)24-16-39)59(86)73-55(36(5)76)62(89)72-54(34(2)3)61(88)70-48(33-52(81)82)58(85)71-49(65(92)93)32-40-17-25-44(80)26-18-40/h11-26,34...
ANMGWGQVQIEYLS-XXIQEBSRSA-N
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C65H84N10O18
null
null
(3S)-3-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-{[(1S)-1-carboxy-2-(4-hydroxy...
null
null
null
InChI=1S/C17H18F3N5O3/c1-11(2)23(12-7-9-28-10-8-12)15(26)25-16(27)24(21-22-25)14-6-4-3-5-13(14)17(18,19)20/h3-7,11H,8-10H2,1-2H3
ANMNXZOORPCENI-UHFFFAOYSA-N
CC(C)N(C(=O)N1N=NN(C1=O)C1=C(C=CC=C1)C(F)(F)F)C1=CCOCC1
C17H18F3N5O3
null
null
N-(3,6-dihydro-2H-pyran-4-yl)-5-oxo-N-(propan-2-yl)-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazole-1-carboxamide
null
null
null
InChI=1S/C38H64N10O13/c1-19(40)30(52)42-23(10-5-6-14-39)36(58)47-16-8-11-25(47)32(54)43-24(18-49)31(53)41-20(2)35(57)46-15-7-12-26(46)33(55)44-28(21(3)50)37(59)48-17-9-13-27(48)34(56)45-29(22(4)51)38(60)61/h19-29,49-51H,5-18,39-40H2,1-4H3,(H,41,53)(H,42,52)(H,43,54)(H,44,55)(H,45,56)(H,60,61)/t19-,20-,21+,22+,23-,24-,2...
ANMREURBKBPDDF-JUFTVGGWSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
C38H64N10O13
null
null
(2S,3R)-2-{[(2S)-1-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanoic acid
null
null
null
InChI=1S/Co.4FH.7H2O.O.V/h;4*1H;7*1H2;;/q+2;;;;;;;;;;;;;+2/p-4
ANMVYOJVBVNITM-UHFFFAOYSA-J
[OH2][Co++]([OH2])([OH2])([OH2])([OH2])[OH2].[OH2][V++]([F-])([F-])([F-])([F-])=O
CoF4H14O8V
null
null
hexahydroxycobaltbis(ylium); hydroxy(oxo)tetrakis(λ²-fluoranidyl)vanadiumbis(ylium)
null
null
null
InChI=1S/C19H25F3N4O3S/c20-19(21,22)29-15-7-5-14(6-8-15)25-18(28)24-13-3-1-12(2-4-13)16(23)17(27)26-9-10-30-11-26/h5-8,12-13,16H,1-4,9-11,23H2,(H2,24,25,28)/t12-,13-,16-/m1/s1
ANMYGYZKOMNFMD-XJKCOSOUSA-N
[H][C@@]1(CC[C@@H](CC1)NC(=O)NC1=CC=C(OC(F)(F)F)C=C1)[C@@H](N)C(=O)N1CCSC1
C19H25F3N4O3S
null
null
3-[(1R,4r)-4-[(1R)-1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]urea
null
null
null
InChI=1S/C24H18Cl2N2/c1-24(15-5-3-2-4-6-15,20-13-27-22-9-7-16(25)11-18(20)22)21-14-28-23-10-8-17(26)12-19(21)23/h2-14,27-28H,1H3
ANNCTYPIJWEDCL-UHFFFAOYSA-N
CC(C1=CNC2=CC=C(Cl)C=C12)(C1=CNC2=CC=C(Cl)C=C12)C1=CC=CC=C1
C24H18Cl2N2
null
null
5-chloro-3-[1-(5-chloro-1H-indol-3-yl)-1-phenylethyl]-1H-indole
null
null
null
InChI=1S/C29H36FN5O3/c1-29(2,37)23-10-4-6-12-26(23)34-28(32-19-31)33-25-13-15-38-18-22(25)27(36)35-14-7-8-20(17-35)16-21-9-3-5-11-24(21)30/h3-6,9-12,20,22,25,37H,7-8,13-18H2,1-2H3,(H2,32,33,34)
ANNPQRDYQGNVNS-UHFFFAOYSA-N
CC(C)(O)C1=C(NC(NC#N)=NC2CCOCC2C(=O)N2CCCC(CC3=C(F)C=CC=C3)C2)C=CC=C1
C29H36FN5O3
null
null
N'-cyano-N''-(3-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}oxan-4-yl)-N-[2-(2-hydroxypropan-2-yl)phenyl]guanidine
null
null
null
InChI=1S/C17H12F5N7O4S2/c1-2-35(32,33)15-13(24-10-5-6-23-8-28(10)15)29-14(30)9-3-4-11(25-12(9)26-27-29)34(31)7-16(18,19)17(20,21)22/h3-6,8H,2,7H2,1H3
ANNRFNGLCMOPPW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CN=CN12)N1N=NC2=NC(=CC=C2C1=O)[S](=O)CC(F)(F)C(F)(F)F
C17H12F5N7O4S2
null
null
3-[3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-7-(2,2,3,3,3-pentafluoropropanesulfinyl)-3H,4H-pyrido[2,3-d][1,2,3]triazin-4-one
null
null
null
InChI=1S/C18H24N6O7S2/c1-6-32(27,28)14-8-7-13(10-23(3)11-25)9-15(14)33(29,30)22-18(26)24(4)16-19-12(2)20-17(21-16)31-5/h7-9,11H,6,10H2,1-5H3,(H,22,26)
ANNRSRGRUVLLNJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(CN(C)C=O)C=C1)[S](=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1
C18H24N6O7S2
null
null
N-{[4-(ethanesulfonyl)-3-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)phenyl]methyl}-N-methylformamide
null
null
null
InChI=1S/C18H22O4/c1-10(2)13-9-16(20)11(3)7-14(13)18(21)12-5-6-15(19)17(8-12)22-4/h5-8,13-14,18-19,21H,1,9H2,2-4H3
ANNSWCDIQSZOLT-UHFFFAOYSA-N
COC1=C(O)C=CC(=C1)C(O)C1C=C(C)C(=O)CC1C(C)=C
C18H22O4
COC1=C(O)C=CC(=C1)C(O)C1C=C(C)C(=O)CC1C(C)=C
null
4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
null
null
null
InChI=1S/C17H12F6N2O3/c18-10-3-1-8-12(9(2-4-11(19)20)14(27)13(8)26)15(10)28-16-24-5-7(6-25-16)17(21,22)23/h1,3,5-6,9,11,14,27H,2,4H2
ANNVWOWIPYQJPU-UHFFFAOYSA-N
OC1C(CCC(F)F)C2=C(OC3=NC=C(C=N3)C(F)(F)F)C(F)=CC=C2C1=O
C17H12F6N2O3
null
null
3-(3,3-difluoropropyl)-5-fluoro-2-hydroxy-4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C21H18F4N6O4S2/c1-4-12-6-5-7-15(31-20(32)30(3)28-29-31)14(12)10-35-19-27-16(17(22)36-19)13-9-8-11(2)26-18(13)37(33,34)21(23,24)25/h5-9H,4,10H2,1-3H3
ANNWOMBCESSONR-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(F)S1)C1=C(N=C(C)C=C1)[S](=O)(=O)C(F)(F)F
C21H18F4N6O4S2
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(F)S1)C1=C(N=C(C)C=C1)S(=O)(=O)C(F)(F)F
null
1-[3-ethyl-2-({[5-fluoro-4-(6-methyl-2-trifluoromethanesulfonylpyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H31NOSi/c1-22(2,3)25(20-13-7-5-8-14-20,21-15-9-6-10-16-21)24-18-19-12-11-17-23(19)4/h5-10,13-16,19H,11-12,17-18H2,1-4H3/t19-/m0/s1
ANOBISZHNSLMTB-IBGZPJMESA-N
CN1CCC[C@H]1CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C22H31NOSi
CN1CCCC1CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
null
(2S)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-1-methylpyrrolidine
null
null
null