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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/C20H13ClF5N5O3/c1-9-17(23)27-18(34-9)10-6-12(20(24,25)26)16(7-14(10)22)33-8-11-13(21)4-3-5-15(11)31-19(32)30(2)28-29-31/h3-7H,8H2,1-2H3
AYJFBZGLUAHSRB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=NC(F)=C(C)O3)C(F)=C2)C(F)(F)F)C(Cl)=CC=C1
C20H13ClF5N5O3
null
null
1-(3-chloro-2-{[5-fluoro-4-(4-fluoro-5-methyl-1,3-oxazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H27ClF4N4O3/c36-28-16-26(29(37)17-30(28)38)27-15-23(21-3-5-22(6-4-21)34(46)44-11-9-35(39,40)10-12-44)13-24-14-25(47-33(24)27)19-43-32(45)8-2-20-1-7-31(41)42-18-20/h1-8,13-18H,9-12,19H2,(H2,41,42)(H,43,45)/b8-2+
AYJHISYYKSXRSI-KRXBUXKQSA-N
NC1=NC=C(\C=C\C(=O)NCC2=CC3=CC(=CC(=C3O2)C2=C(F)C=C(F)C(Cl)=C2)C2=CC=C(C=C2)C(=O)N2CCC(F)(F)CC2)C=C1
C35H27ClF4N4O3
NC1=NC=C(C=CC(=O)NCC2=CC3=CC(=CC(=C3O2)C2=C(F)C=C(F)C(Cl)=C2)C2=CC=C(C=C2)C(=O)N2CCC(F)(F)CC2)C=C1
(E)-3-(6-aminopyridin-3-yl)-N-[[7-(5-chloro-2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
(2E)-3-(6-aminopyridin-3-yl)-N-{[7-(5-chloro-2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl}prop-2-enamide
null
{"jp":1,"wo":1}
null
InChI=1S/C18H15F5N4O3S2/c1-2-31(27-10-24)14-7-12(11-3-4-11)9-26-16(14)30-15-8-13(5-6-25-15)32(28,29)18(22,23)17(19,20)21/h5-9,11H,2-4H2,1H3
AYJMGQRQSSYZRM-UHFFFAOYSA-N
CC[S](=NC#N)C1=C(OC2=CC(=CC=N2)[S](=O)(=O)C(F)(F)C(F)(F)F)N=CC(=C1)C1CC1
C18H15F5N4O3S2
null
null
cyano[(5-cyclopropyl-2-{[4-(1,1,2,2,2-pentafluoroethanesulfonyl)pyridin-2-yl]oxy}pyridin-3-yl)(ethyl)-λ⁴-sulfanylidene]amine
null
null
null
InChI=1S/C27H20Cl3F3N6O4/c1-34-25(41)16-4-2-3-5-19(16)37-23(40)13-43-21-7-6-14(8-17(21)28)11-36-26(42)20-10-22(30)38-39(20)24-18(29)9-15(12-35-24)27(31,32)33/h2-10,12H,11,13H2,1H3,(H,34,41)(H,36,42)(H,37,40)
AYJNNKXICJXQED-UHFFFAOYSA-N
CNC(=O)C1=C(NC(=O)COC2=C(Cl)C=C(CNC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=C(C=N3)C(F)(F)F)C=C2)C=CC=C1
C27H20Cl3F3N6O4
null
null
3-chloro-N-{[3-chloro-4-({[2-(methylcarbamoyl)phenyl]carbamoyl}methoxy)phenyl]methyl}-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C30H58N10O8/c1-6-16(3)22(38-21(42)15-32)27(45)36-19(11-8-9-13-31)25(43)39-23(17(4)7-2)28(46)37-20(12-10-14-35-30(33)34)26(44)40-24(18(5)41)29(47)48/h16-20,22-24,41H,6-15,31-32H2,1-5H3,(H,36,45)(H,37,46)(H,38,42)(H,39,43)(H,40,44)(H,47,48)(H4,33,34,35)/t16-,17-,18+,19-,20-,22-,23-,24-/m0/s1
AYJPCVKUBQRLFQ-YGIPXMDJSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C30H58N10O8
null
null
(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]hexanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C20H22F4N8O4/c1-11-6-5-7-14(32-20(33)30(2)28-29-32)13(11)9-36-19(35-4)27-26-15(17(21)22)12-8-25-31(10-34-3)16(12)18(23)24/h5-8,17-18H,9-10H2,1-4H3
AYJPPIZJHDXRMV-UHFFFAOYSA-N
COCN1N=CC(C(=NN=C(OC)OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C(F)F)=C1C(F)F
C20H22F4N8O4
null
null
1-(2-{[(2-{1-[5-(difluoromethyl)-1-(methoxymethyl)-1H-pyrazol-4-yl]-2,2-difluoroethylidene}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/C17H13ClF2N4O3/c1-2-26-14(25)9-27-17-22-16(10-6-11(18)8-21-7-10)24(23-17)15-12(19)4-3-5-13(15)20/h3-8H,2,9H2,1H3
AYJQCNANNAQMEX-UHFFFAOYSA-N
CCOC(=O)COC1=NN(C(=N1)C1=CN=CC(Cl)=C1)C1=C(F)C=CC=C1F
C17H13ClF2N4O3
null
null
ethyl 2-{[5-(5-chloropyridin-3-yl)-1-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]oxy}acetate
null
null
null
InChI=1S/C54H36N6/c1-5-15-37(16-6-1)48-35-49(38-17-7-2-8-18-38)57-54(56-48)44-24-14-26-46(34-44)60-32-30-41-28-27-40-29-31-59(51(40)52(41)60)45-25-13-23-43(33-45)47-36-55-53(42-21-11-4-12-22-42)58-50(47)39-19-9-3-10-20-39/h1-36H
AYJQPZWBTSYUCK-UHFFFAOYSA-N
C1=CC2=C(N1C1=CC(=CC=C1)C1=NC(=CC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=C(C=CN1C1=CC(=CC=C1)C1=CN=C(N=C1C1=CC=CC=C1)C1=CC=CC=C1)C=C2
C54H36N6
null
null
2-(3-{8-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-1H,8H-pyrrolo[3,2-g]indol-1-yl}phenyl)-4,6-diphenylpyrimidine
null
null
null
InChI=1S/C20H25N3O9S3/c1-13-8-15(10-16(9-13)34(3,28)29)32-14-4-5-19-17(11-14)21-12-23(35(19,30)31)18(20(24)22-25)6-7-33(2,26)27/h4-5,8-11,18,21,25H,6-7,12H2,1-3H3,(H,22,24)/t18-/m1/s1
AYJRNMMLUGZBOV-GOSISDBHSA-N
CC1=CC(OC2=CC=C3C(NCN([C@H](CC[S](C)(=O)=O)C(=O)NO)[S]3(=O)=O)=C2)=CC(=C1)[S](C)(=O)=O
C20H25N3O9S3
CC1=CC(OC2=CC=C3C(NCN(C(CCS(C)(=O)=O)C(=O)NO)S3(=O)=O)=C2)=CC(=C1)S(C)(=O)=O
null
(2R)-N-hydroxy-4-methanesulfonyl-2-[6-(3-methanesulfonyl-5-methylphenoxy)-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazin-2-yl]butanamide
null
null
null
InChI=1S/C22H28N4O3/c1-22(2)13-8-11-16-18(22)25(4)23-19(16)26-17(12-14-24(3)21(26)28)29-20(27)15-9-6-5-7-10-15/h5-7,9-10,17H,8,11-14H2,1-4H3
AYJRYSHADQODRH-UHFFFAOYSA-N
CN1N=C(N2C(CCN(C)C2=O)OC(=O)C2=CC=CC=C2)C2=C1C(C)(C)CCC2
C22H28N4O3
null
null
1-methyl-2-oxo-3-(1,7,7-trimethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,3-diazinan-4-yl benzoate
null
null
null
InChI=1S/C28H20Cl2F9N3O5/c1-12(11-26(31,32)33)23(44)46-24(20(43)14-5-3-2-4-6-14)47-25(45)40-22-18(13-7-8-13)21(28(37,38)39)41-42(22)19-16(29)9-15(10-17(19)30)27(34,35)36/h2-6,9-10,12-13,24H,7-8,11H2,1H3,(H,40,45)
AYJXRHKNGWJHBB-UHFFFAOYSA-N
CC(CC(F)(F)F)C(=O)OC(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)C(=O)C1=CC=CC=C1
C28H20Cl2F9N3O5
null
null
1-[({4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-phenylethyl 4,4,4-trifluoro-2-methylbutanoate
null
null
null
InChI=1S/C22H23Cl2NS2/c1-16-8-11-19(24)21(15-16)26-14-12-22(27-13-4-5-17-9-10-17)25-20-7-3-2-6-18(20)23/h2-3,6-8,11-12,14-15,17H,4-5,9-10,13H2,1H3/b14-12+,25-22?
AYKCWYGUPLXLCE-OFEMCMAASA-N
CC1=CC(S\C=C\C(SCCCC2CC2)=NC2=C(Cl)C=CC=C2)=C(Cl)C=C1
C22H23Cl2NS2
null
null
(2E)-3-[(2-chloro-5-methylphenyl)sulfanyl]-N-(2-chlorophenyl)-1-[(3-cyclopropylpropyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C37H34F10N2O3/c1-5-48-32(50)21-6-8-27(29(15-21)37(45,46)47)20-7-9-30(38)28(14-20)26-10-11-34(3,4)17-23(26)18-49-19(2)31(52-33(49)51)22-12-24(35(39,40)41)16-25(13-22)36(42,43)44/h6-9,12-16,19,31H,5,10-11,17-18H2,1-4H3,(H,48,50)/t19-,31-/m0/s1
AYKFBSZDGTVRCK-RQZFFVEVSA-N
CCNC(=O)C1=CC(=C(C=C1)C1=CC=C(F)C(=C1)C1=C(CN2[C@@H](C)[C@H](OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC(C)(C)CC1)C(F)(F)F
C37H34F10N2O3
CCNC(=O)c1ccc(-c2ccc(F)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C(F)(F)F)c1
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]-N-ethyl-3-(trifluoromethyl)benzamide
3'-(2-{[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl}-4,4-dimethylcyclohex-1-en-1-yl)-N-ethyl-4'-fluoro-2-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
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{"jp":1,"us":2}
null
InChI=1S/C22H23F4N3O5S/c1-3-33-14-7-9-16-27-18(20(28(16)11-14)35(31,32)4-2)15-8-10-17(29(19(15)30)13-5-6-13)34-12-22(25,26)21(23)24/h7-11,13,21H,3-6,12H2,1-2H3
AYKLFTNJUJJHCL-UHFFFAOYSA-N
CCOC1=CN2C(C=C1)=NC(=C2[S](=O)(=O)CC)C1=CC=C(OCC(F)(F)C(F)F)N(C2CC2)C1=O
C22H23F4N3O5S
CCOC1=CN2C(C=C1)=NC(=C2S(=O)(=O)CC)C1=CC=C(OCC(F)(F)C(F)F)N(C2CC2)C1=O
null
1-cyclopropyl-3-[3-(ethanesulfonyl)-6-ethoxyimidazo[1,2-a]pyridin-2-yl]-6-(2,2,3,3-tetrafluoropropoxy)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C33H35F3NO4.ClH/c1-5-24-25-13-14-28(38-6-2)32(41-20-21-9-11-23(12-10-21)33(34,35)36)27(25)19-37-16-15-22-17-29(39-7-3)30(40-8-4)18-26(22)31(24)37;/h9-14,17-19H,5-8,15-16,20H2,1-4H3;1H/q+1;/p-1
AYKOLPYDTVDSEM-UHFFFAOYSA-M
[Cl-].CCOC1=CC=C2C(CC)=C3C4=CC(OCC)=C(OCC)C=C4CC[N+]3=CC2=C1OCC1=CC=C(C=C1)C(F)(F)F
C33H35ClF3NO4
null
null
3,10,11-triethoxy-13-ethyl-4-{[4-(trifluoromethyl)phenyl]methoxy}-7,8-dihydro-6λ⁵-azatetraphen-6-ylium chloride
null
null
null
InChI=1S/C24H33N5O3/c1-17-21(27-23(31)32-24(2,3)4)14-20(15-25-17)26-22(30)19-8-6-18(7-9-19)16-29-12-10-28(5)11-13-29/h6-9,14-15H,10-13,16H2,1-5H3,(H,26,30)(H,27,31)
AYKOTCOMUVBJKY-UHFFFAOYSA-N
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC(=O)OC(C)(C)C)=C(C)N=C2)CC1
C24H33N5O3
null
null
tert-butyl N-(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}pyridin-3-yl)carbamate
null
null
null
InChI=1S/C12H16N4O2S/c1-7(3-4-9-5-6-13-16-9)14-12-15-8(2)10(19-12)11(17)18/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
AYKPIIBWOXGHDI-UHFFFAOYSA-N
CC(CCC1=NNC=C1)NC1=NC(C)=C(S1)C(O)=O
C12H16N4O2S
null
null
4-methyl-2-{[4-(1H-pyrazol-3-yl)butan-2-yl]amino}-1,3-thiazole-5-carboxylic acid
null
null
null
InChI=1S/C16H18O6/c1-21-12-7-6-9(8-13(12)22-2)10-4-3-5-11(15(17)18)14(10)16(19)20/h3-4,6-8,10-11,14H,5H2,1-2H3,(H,17,18)(H,19,20)/t10-,11-,14+/m0/s1
AYKQIHIQFWELLU-COPLHBTASA-N
COC1=C(OC)C=C(C=C1)[C@@H]1C=CC[C@@H]([C@@H]1C(O)=O)C(O)=O
C16H18O6
COC1=C(OC)C=C(C=C1)C1C=CCC(C1C(O)=O)C(O)=O
null
(1S,2R,3R)-3-(3,4-dimethoxyphenyl)cyclohex-4-ene-1,2-dicarboxylic acid
null
null
null
InChI=1S/C21H21NO5S/c1-26-14-4-2-13(3-5-14)19-11-18(25)20-17(24)10-16(23)15(21(20)27-19)12-22-6-8-28-9-7-22/h2-5,10-11,23-24H,6-9,12H2,1H3
AYKUKSOMNDUZHR-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(CN3CCSCC3)=C2O1
C21H21NO5S
null
null
5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(thiomorpholin-4-yl)methyl]-4H-chromen-4-one
null
null
null
InChI=1S/C15H27NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
AYLDEZHBYFJKGN-NSHDSACASA-N
CC(C)(C)OC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
C15H27NO4
CC(C)(C)OC(=O)C1CCCCN1C(=O)OC(C)(C)C
ditert-butyl (2S)-piperidine-1,2-dicarboxylate
1,2-di-tert-butyl (2S)-piperidine-1,2-dicarboxylate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Alpha-amino acid ester","Piperidineca...
{"jp":1,"wo":1,"ep":3,"ca":1,"us":6}
null
InChI=1S/C24H19F3O2/c1-3-29-22(28)23(20-13-8-16-6-4-5-7-18(16)14-20)15(2)21(23)17-9-11-19(12-10-17)24(25,26)27/h4-14H,3H2,1-2H3
AYLGPTPEULKIIA-UHFFFAOYSA-N
CCOC(=O)C1(C(C)=C1C1=CC=C(C=C1)C(F)(F)F)C1=CC2=C(C=CC=C2)C=C1
C24H19F3O2
null
null
ethyl 2-methyl-1-(naphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]cycloprop-2-ene-1-carboxylate
null
null
null
InChI=1S/C23H22ClIN4O3/c1-13(2)15-9-21(31-11-15)16-10-18(24)22(8-14(16)3)32-12-17-19(25)6-5-7-20(17)29-23(30)28(4)26-27-29/h5-11,13H,12H2,1-4H3
AYLHVBINDYHPLD-UHFFFAOYSA-N
CC(C)C1=COC(=C1)C1=CC(Cl)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1C
C23H22ClIN4O3
null
null
1-[2-({2-chloro-5-methyl-4-[4-(propan-2-yl)furan-2-yl]phenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H62N8O8/c1-7-23(6)31(45-34(49)27(20-24-13-9-8-10-14-24)42-32(47)25(39)15-11-12-18-38)36(51)41-26(16-17-29(40)46)33(48)44-30(22(4)5)35(50)43-28(37(52)53)19-21(2)3/h8-10,13-14,21-23,25-28,30-31H,7,11-12,15-20,38-39H2,1-6H3,(H2,40,46)(H,41,51)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H,52,53)/t23-,25-,26-,27-,28-,3...
AYLIWFZQMKXUQE-SVQLIUDZSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C37H62N8O8
null
null
(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-phenylpropanamido]-3-methylpentanamido]butanamido]-3-methylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C26H30ClN3O5S/c1-4-28-22(31)15(2)30-24(32)20-19(17-10-7-11-17)21(25(33)34-3)36-23(20)29-26(30)35-14-8-12-16-9-5-6-13-18(16)27/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3,(H,28,31)
AYLJUMBZXBQJJW-UHFFFAOYSA-N
CCNC(=O)C(C)N1C(=O)C2=C(SC(C(=O)OC)=C2C2CCC2)N=C1OCCCC1=C(Cl)C=CC=C1
C26H30ClN3O5S
null
null
methyl 2-[3-(2-chlorophenyl)propoxy]-5-cyclobutyl-3-[1-(ethylcarbamoyl)ethyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
null
null
null
InChI=1S/C65H44N2O/c1-65(2)56-34-30-44(39-55(56)64-57(65)40-52(42-19-7-4-8-20-42)51-33-29-43-21-9-10-23-48(43)63(51)64)66(58-26-14-11-22-47(58)41-17-5-3-6-18-41)45-31-35-60-53(37-45)49-24-12-15-27-59(49)67(60)46-32-36-62-54(38-46)50-25-13-16-28-61(50)68-62/h3-40H,1-2H3
AYLMLTFBNFQTQJ-UHFFFAOYSA-N
CC1(C)C2=CC=C(C=C2C2=C1C=C(C1=CC=CC=C1)C1=C2C2=CC=CC=C2C=C1)N(C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=C2OC3=CC=CC=C3C2=C1)C1=C(C=CC=C1)C1=CC=CC=C1
C65H44N2O
null
null
N-{[1,1'-biphenyl]-2-yl}-N-{9,9-dimethyl-7-phenyl-9H-indeno[2,1-c]phenanthren-12-yl}-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazol-3-amine
null
null
null
InChI=1S/C7H6ClN3O2/c8-6-5(3-9-4-10-6)11-1-2-13-7(11)12/h3-4H,1-2H2
AYLXEQCJZRSDLP-UHFFFAOYSA-N
ClC1=NC=NC=C1N1CCOC1=O
C7H6ClN3O2
null
null
3-(4-chloropyrimidin-5-yl)-1,3-oxazolidin-2-one
null
null
null
InChI=1S/2C18H24N2O2.4ClH.2Mn.5H2O/c2*1-13(15-7-3-5-9-17(15)21)19-11-12-20-14(2)16-8-4-6-10-18(16)22;;;;;;;;;;;/h2*3-10,13-14,19-22H,11-12H2,1-2H3;4*1H;;;5*1H2/q;;;;;;2*+2;;;;;/p-4
AYMFXMOVVKVODM-UHFFFAOYSA-J
O.[Cl-].[Cl-].[Cl-].[Cl-].CC1[NH]2CC[NH]3C(C)C4=CC=CC=C4[OH][Mn++]23([OH2])([OH2])[OH]C2=CC=CC=C12.CC1[NH]2CC[NH]3C(C)C4=CC=CC=C4[OH][Mn++]23([OH2])([OH2])[OH]C2=CC=CC=C12
C36H58Cl4Mn2N4O9
null
null
null
null
null
null
InChI=1S/C22H24ClN5O2/c1-30-11-8-26-22(29)15-4-9-28(10-5-15)21-18-3-6-24-14-17(18)12-19(27-21)16-2-7-25-20(23)13-16/h2-3,6-7,12-15H,4-5,8-11H2,1H3,(H,26,29)
AYMGWXXEFNZJOK-UHFFFAOYSA-N
COCCNC(=O)C1CCN(CC1)C1=NC(=CC2=C1C=CN=C2)C1=CC=NC(Cl)=C1
C22H24ClN5O2
COCCNC(=O)C1CCN(CC1)C2=C3C=CN=CC3=CC(=N2)C4=CC(=NC=C4)Cl
1-[3-(2-chloropyridin-4-yl)-2,6-naphthyridin-1-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
1-[3-(2-chloropyridin-4-yl)-2,6-naphthyridin-1-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
{"alternativeParents":["CHEMONTID:0001857","CHEMONTID:0002312","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0004532","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":1,"jp":1}
null
InChI=1S/C32H41NO4/c1-29(2)35-19-30(3,20-36-29)28(34)37-23-12-14-31(4)22(17-23)8-9-24-26-11-10-25(21-7-6-16-33-18-21)32(26,5)15-13-27(24)31/h6-8,10-11,16,18,23-24,27H,9,12-15,17,19-20H2,1-5H3/t23-,24-,27-,31-,32+/m0/s1
AYMIQKAHNJXBTN-JAQQRTGDSA-N
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4(C3=CC=C4C5=CN=CC=C5)C)OC(=O)C6(COC(OC6)(C)C)C
C32H41NO4
CC1(OCC(CO1)(C)C(=O)OC2CCC3(C4CCC5(C(=CC=C5C6=CN=CC=C6)C4CC=C3C2)C)C)C
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
(3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002979","CHEMONTID:0004472","CHEMONTID:0000089","CHEMONTID:0001314","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C20H18BrN3O2/c1-20(2,3)12-4-6-16-15(10-12)18(25)14-5-7-17(22-19(14)26-16)24-9-8-13(11-21)23-24/h4-10H,11H2,1-3H3
AYMJVMVJIBZZTE-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=N3)N4C=CC(=N4)CBr
C20H18BrN3O2
CC(C)(C)C1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=N3)N4C=CC(=N4)CBr
2-[3-(bromomethyl)pyrazol-1-yl]-7-tert-butylchromeno[2,3-b]pyridin-5-one
2-[3-(bromomethyl)-1H-pyrazol-1-yl]-7-tert-butyl-5H-chromeno[2,3-b]pyridin-5-one
{"intermediateNodes":["CHEMONTID:0000144"],"alternativeParents":["CHEMONTID:0002339","CHEMONTID:0002006","CHEMONTID:0002111","CHEMONTID:0000481","CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003...
{"us":1}
null
InChI=1S/C18H13F8N7O4S2/c1-3-39(36,37)13-11(29-10-4-9(17(21,22)23)28-7-32(10)13)8-5-27-14-31(2)15(30-33(14)12(8)34)38(35)6-16(19,20)18(24,25)26/h4-5,7H,3,6H2,1-2H3
AYMLRHRRUWCAAF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C(F)(F)F)C1=CN=C2N(C)C(=NN2C1=O)[S](=O)CC(F)(F)C(F)(F)F
C18H13F8N7O4S2
null
null
6-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-methyl-2-(2,2,3,3,3-pentafluoropropanesulfinyl)-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C47H81N15O15S2/c1-24(2)17-29(56-35(66)19-52-42(72)32-10-7-14-61(32)36(67)20-54-39(69)30(21-63)58-38(68)26(48)23-78)41(71)59-31(22-64)45(75)62-15-8-11-33(62)43(73)53-18-34(65)55-27(12-16-79-5)40(70)60-37(25(3)4)44(74)57-28(46(76)77)9-6-13-51-47(49)50/h24-33,37,63-64,78H,6-23,48H2,1-5H3,(H,52,72)(H,53,73)(H,54,6...
AYMLVKPYUXRGPB-KSALCKNPSA-N
CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C47H81N15O15S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-{2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-5-carbamimidamido...
null
null
null
InChI=1S/C21H21ClF5NO2/c1-3-14(13-5-6-16(17(22)9-13)20(23,24)21(25,26)27)18-12(2)10-28-11-15(18)19-29-7-4-8-30-19/h5-6,9-11,14,19H,3-4,7-8H2,1-2H3
AYMNRXIJMKJFKL-UHFFFAOYSA-N
CCC(C1=CC(Cl)=C(C=C1)C(F)(F)C(F)(F)F)C1=C(C)C=NC=C1C1OCCCO1
C21H21ClF5NO2
null
null
4-{1-[3-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]propyl}-3-(1,3-dioxan-2-yl)-5-methylpyridine
null
null
null
InChI=1S/C23H21F6N3O3/c1-2-9-21-10-11-32(20(33)30-15-4-6-16(7-5-15)35-23(27,28)29)31-19(21)17-8-3-14(22(24,25)26)12-18(17)34-13-21/h3-8,12H,2,9-11,13H2,1H3,(H,30,33)
AYMRIDBDTZZLHH-UHFFFAOYSA-N
CCCC12CCN(N=C1C1=CC=C(C=C1OC2)C(F)(F)F)C(=O)NC1=CC=C(OC(F)(F)F)C=C1
C23H21F6N3O3
null
null
7-propyl-N-[4-(trifluoromethoxy)phenyl]-12-(trifluoromethyl)-9-oxa-3,4-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,10,12-tetraene-4-carboxamide
null
null
null
InChI=1S/C14H18N2O6S/c1-4-22-14(18)10(8-23-16-19)15-13(17)9-5-6-11(20-2)12(7-9)21-3/h5-7,10H,4,8H2,1-3H3,(H,15,17)
AYMUVODMEQFSHT-UHFFFAOYSA-N
CCOC(=O)C(CSN=O)NC(=O)C1=CC(OC)=C(OC)C=C1
C14H18N2O6S
null
null
ethyl 2-[(3,4-dimethoxyphenyl)formamido]-3-(nitrososulfanyl)propanoate
null
null
null
InChI=1S/C10H6ClNO2/c1-2-12-8-5-6(11)3-4-7(8)9(13)10(12)14/h2-5H,1H2
AYMXPBQIMOBVLZ-UHFFFAOYSA-N
ClC1=CC=C2C(=O)C(=O)N(C=C)C2=C1
C10H6ClNO2
null
null
6-chloro-1-ethenyl-2,3-dihydro-1H-indole-2,3-dione
null
null
null
InChI=1S/C21H28ClN3O3/c1-6-17-18(22)19(24-13-23-17)25(5)11-16(12-26)14-7-9-15(10-8-14)20(27)28-21(2,3)4/h7-10,13,16,26H,6,11-12H2,1-5H3
AYMZUTSYJIFPHX-UHFFFAOYSA-N
CCC1=C(Cl)C(=NC=N1)N(C)CC(CO)C1=CC=C(C=C1)C(=O)OC(C)(C)C
C21H28ClN3O3
null
null
tert-butyl 4-{1-[(5-chloro-6-ethylpyrimidin-4-yl)(methyl)amino]-3-hydroxypropan-2-yl}benzoate
null
null
null
InChI=1S/C21H17F3N6O4/c1-12-18(33-14-8-6-13(22)7-9-14)10-25-20(26-12)32-11-15-16(30-21(31)29(2)27-28-30)4-3-5-17(15)34-19(23)24/h3-10,19H,11H2,1-2H3
AYNFFQCZRJLZPZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=C(OC3=CC=C(F)C=C3)C(C)=N2)C(OC(F)F)=CC=C1
C21H17F3N6O4
null
null
1-[3-(difluoromethoxy)-2-({[5-(4-fluorophenoxy)-4-methylpyrimidin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H15N3O2S/c1-11(2)12-7-9-13(10-8-12)21(19,20)18-15-6-4-3-5-14(15)16-17-18/h3-11H,1-2H3
AYNIEEXADISRNO-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=N2
C15H15N3O2S
CC(C)C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=N2
1-(4-propan-2-ylphenyl)sulfonylbenzotriazole
null
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0000315","CHEMONTID:0004233","CHEMONTID:0000099","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","...
null
null
InChI=1S/C20H18FN3O3/c1-11-5-4-6-14(16(11)21)17-18-20(27-8-7-26-18)24-19(23-17)15-10-13(25-3)9-12(2)22-15/h4-6,9-10H,7-8H2,1-3H3
AYNIFJCMBUPKOM-UHFFFAOYSA-N
COC1=CC(C)=NC(=C1)C1=NC(=C2OCCOC2=N1)C1=C(F)C(C)=CC=C1
C20H18FN3O3
null
null
2-[4-(2-fluoro-3-methylphenyl)-6H,7H-[1,4]dioxino[2,3-d]pyrimidin-2-yl]-4-methoxy-6-methylpyridine
null
null
null
InChI=1S/C9H15F3O7S2/c1-2-20-8-7(15)6(14)5(13)4(19-8)3-18-21(16,17)9(10,11)12/h4-8,13-15H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
AYNJFCHMZGAWLU-JAJWTYFOSA-N
CCS[C@H]1O[C@H](CO[S](=O)(=O)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]1O
C9H15F3O7S2
null
null
[(2R,3S,4S,5R,6R)-6-(ethylsulfanyl)-3,4,5-trihydroxyoxan-2-yl]methyl trifluoromethanesulfonate
null
null
null
InChI=1S/C21H15ClFN7O2S/c1-29-21(31)30(28-27-29)17-5-4-14(23)18(11-2-3-11)13(17)9-32-20-26-16(10-33-20)12-6-7-25-15(8-24)19(12)22/h4-7,10-11H,2-3,9H2,1H3
AYNJIJHLVQTLGL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CC=NC(C#N)=C2Cl)C(C2CC2)=C(F)C=C1
C21H15ClFN7O2S
null
null
3-chloro-4-(2-{[2-cyclopropyl-3-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-2-carbonitrile
null
null
null
InChI=1S/3C14H11NO3.Fe/c3*16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18;/h3*1-9H,(H,15,16)(H,17,18);/q;;;+2/p-3
AYNNEMULBKDXKR-UHFFFAOYSA-K
O=C1[O-][Fe++]23([O-]C(=O)C4=CC=CC=C4C(NC4=CC=CC=C4)=[O]2)([O-]C(=O)C2=CC=CC=C2C(NC2=CC=CC=C2)=[O]3)[O]=C(NC2=CC=CC=C2)C2=CC=CC=C12 |c:9,11,18,20,22,30,32,39,41,43,51,53,58,t:7,16,28,37,46,49,56,60,(3.62,12.52,;3.99,11.16,;5.54,11.16,;8.2,9.66,;10.86,8.11,;11.64,6.78,;13.01,7.14,;11.64,5.23,;12.97,4.45,;12.97,2.9,;11.6...
C42H30FeN3O9
O=C1[O-][Fe++]23([O-]C(=O)C4=CC=CC=C4C(NC4=CC=CC=C4)=[O]2)([O-]C(=O)C2=CC=CC=C2C(NC2=CC=CC=C2)=[O]3)[O]=C(NC2=CC=CC=C2)C2=CC=CC=C12
null
1,1',1''-trioxo-5,5',5''-tris(phenylamino)-1,1',1'',2,2',2''-hexahydro-3,3',3''-spiroter[benzo[e]1λ³-oxa-3λ³-oxa-2-ferracycloheptane]-3,3-bis(ylium)-2,2',2''-triide
null
null
null
InChI=1S/C16H17O.Cl.Hg/c1-13(14-9-5-3-6-10-14)16(17-2)15-11-7-4-8-12-15;;/h3-13,16H,1H2,2H3;;/q2*-1;+2
AYNNFABNDBIIAT-UHFFFAOYSA-N
C[O]1C(C([CH2-][Hg++]1[Cl-])C1=CC=CC=C1)C1=CC=CC=C1
C16H17ClHgO
null
null
[1-methyl-4,5-diphenyl-1λ³,2-oxamercurolane-2,2-bis(ylium)-3-uid-2-yl]-λ³-chloranidyl
null
null
null
InChI=1S/C11H10O2/c12-7-9-6-10(9)11(13)8-4-2-1-3-5-8/h1-5,7,9-10H,6H2/t9-,10-/m0/s1
AYNOAUPZPAXOGM-UWVGGRQHSA-N
O=C[C@@H]1C[C@@H]1C(=O)C1=CC=CC=C1
C11H10O2
null
null
(1R,2S)-2-benzoylcyclopropane-1-carbaldehyde
null
null
null
InChI=1S/C8H16N2O6/c1-13-5(9-7(11)15-3)6(14-2)10-8(12)16-4/h5-6H,1-4H3,(H,9,11)(H,10,12)
AYNPAFURGSHLCR-UHFFFAOYSA-N
COC(NC(=O)OC)C(NC(=O)OC)OC
C8H16N2O6
null
null
methyl N-{1,2-dimethoxy-2-[(methoxycarbonyl)amino]ethyl}carbamate
null
null
null
InChI=1S/C21H24O5/c1-12(2)6-7-16-17(22)8-13(3)9-19(16)26-15-10-14(4)20(18(23)11-15)21(24)25-5/h6,8-11,22-23H,7H2,1-5H3
AYNPSVZJLRMRIZ-UHFFFAOYSA-N
COC(=O)C1=C(C)C=C(OC2=C(CC=C(C)C)C(O)=CC(C)=C2)C=C1O
C21H24O5
null
null
methyl 2-hydroxy-4-[3-hydroxy-5-methyl-2-(3-methylbut-2-en-1-yl)phenoxy]-6-methylbenzoate
null
null
null
InChI=1S/C48H48N4.4C10H8N2.Os.Ru/c1-45(2)35-29-13-9-17-49-39(29)40-30(14-10-18-50-40)36(35)46(3,4)43(45)33-25-21-27-23-26(33)24-28(22-25)34(27)44-47(5,6)37-31-15-11-19-51-41(31)42-32(16-12-20-52-42)38(37)48(44,7)8;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h9-20,25-28H,21-24H2,1-8H3;4*1-8H;;/q;;;;;+5;
AYNQPHIDDJVJLL-UHFFFAOYSA-N
CC1(C)C2=C(C3=C4C5=C2C=CC=[N]5[Ru]25([N]6=CC=CC=C6C6=CC=CC=[N]26)([N]2=CC=CC=C2C2=CC=CC=[N]52)[N]4=CC=C3)C(C)(C)C1=C1C2CC3CC1CC(C2)C3=C1C(C)(C)C2=C(C3=C4C5=C2C=CC=[N]5[Os+5]25([N]6=CC=CC=C6C6=CC=CC=[N]26)([N]2=CC=CC=C2C2=CC=CC=[N]52)[N]4=CC=C3)C1(C)C
C88H80N12OsRu
null
null
null
null
null
null
InChI=1S/C22H18N4O/c1-14-18(12-23)20(16-9-6-10-17(11-16)22(27)25-2)19(13-24)21(26-14)15-7-4-3-5-8-15/h3-11,20,26H,1-2H3,(H,25,27)
AYNQQWCUUSFDFI-UHFFFAOYSA-N
CNC(=O)C1=CC=CC(=C1)C1C(C#N)=C(C)NC(C2=CC=CC=C2)=C1C#N
C22H18N4O
CC1=C(C(C(=C(N1)C2=CC=CC=C2)C#N)C3=CC=CC(=C3)C(=O)NC)C#N
3-(3,5-dicyano-2-methyl-6-phenyl-1,4-dihydropyridin-4-yl)-N-methylbenzamide
3-(3,5-dicyano-2-methyl-6-phenyl-1,4-dihydropyridin-4-yl)-N-methylbenzamide
null
{"ca":2,"ep":2,"jp":2,"us":2,"wo":1}
null
InChI=1S/C20H22Cl2N2O4S2/c1-28-9-8-16-4-7-19(29-16)30(26,27)23-15-3-5-17-13(10-15)2-6-18(25)24(17)12-14-11-20(14,21)22/h3-5,7,10,14,23H,2,6,8-9,11-12H2,1H3
AYNRLHSKBYSLBG-UHFFFAOYSA-N
COCCC1=CC=C(S1)[S](=O)(=O)NC1=CC=C2N(CC3CC3(Cl)Cl)C(=O)CCC2=C1
C20H22Cl2N2O4S2
null
null
N-{1-[(2,2-dichlorocyclopropyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}-5-(2-methoxyethyl)thiophene-2-sulfonamide
null
null
null
InChI=1S/C19H16N2O5S/c1-27(24,25)16-11-12-20-17(18(16)22)19(23)21-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-12,22H,1H3,(H,21,23)
AYNZALWYUBJCFC-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC=NC(C(=O)NC2=CC=C(OC3=CC=CC=C3)C=C2)=C1O
C19H16N2O5S
null
null
3-hydroxy-4-methanesulfonyl-N-(4-phenoxyphenyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C24H24N2O3S/c1-16-11-23-25-18(15-27)14-26(23)22-13-20(5-6-21(16)22)30-19-4-2-3-17(12-19)24(28)7-9-29-10-8-24/h2-6,11-14,27-28H,7-10,15H2,1H3
AYOBSGMTERKPEI-UHFFFAOYSA-N
CC1=CC2=NC(CO)=CN2C2=CC(SC3=CC(=CC=C3)C3(O)CCOCC3)=CC=C12
C24H24N2O3S
CC1=CC2=NC(=CN2C3=C1C=CC(=C3)SC4=CC=CC(=C4)C5(CCOCC5)O)CO
4-[3-[2-(hydroxymethyl)-5-methylimidazo[1,2-a]quinolin-8-yl]sulfanylphenyl]oxan-4-ol
4-(3-{[2-(hydroxymethyl)-5-methylimidazo[1,2-a]quinolin-8-yl]sulfanyl}phenyl)oxan-4-ol
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0004396","CHEMONTID:0002359","CHEMONTID:0004152","CHEMONTID:0002279","CHEMONTID:0002012","CHEMONTID:0002311","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0004140","CHEMONTID:0000286","CHEMONTID:000415...
{"ca":1,"ep":1,"us":1}
null
InChI=1S/C17H19NO/c1-12-10-13(2)16(14(3)11-12)17(18-19-4)15-8-6-5-7-9-15/h5-11H,1-4H3/b18-17-
AYODGITUHGQFRM-ZCXUNETKSA-N
CO\N=C(\C1=CC=CC=C1)C1=C(C)C=C(C)C=C1C
C17H19NO
CON=C(C1=CC=CC=C1)C1=C(C)C=C(C)C=C1C
null
(Z)-methoxy[phenyl(2,4,6-trimethylphenyl)methylidene]amine
null
null
null
InChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-17-20-25(26)27-24(4-2)22-21-23-18-15-14-16-19-23/h4,14-16,18-19,24H,2-3,5-13,17,20-22H2,1H3/t24-/m0/s1
AYOGDVHKMVIRHP-DEOSSOPVSA-N
CCCCCCCCCCCCCC(=O)O[C@H](CCC1=CC=CC=C1)C=C
C25H40O2
CCCCCCCCCCCCCC(=O)OC(CCC1=CC=CC=C1)C=C
null
(3R)-5-phenylpent-1-en-3-yl tetradecanoate
null
null
null
InChI=1S/C26H23N3O3/c1-18-11-22(16-29-26(18)31-2)24(15-28)23(21-10-6-9-20(12-21)14-27)13-25(30)32-17-19-7-4-3-5-8-19/h3-12,16,23-24H,13,17H2,1-2H3/t23-,24+/m1/s1
AYOGODPFXNJOIB-RPWUZVMVSA-N
COC1=NC=C(C=C1C)[C@H](C#N)[C@H](CC(=O)OCC1=CC=CC=C1)C1=CC(=CC=C1)C#N
C26H23N3O3
null
null
benzyl (3S,4R)-4-cyano-3-(3-cyanophenyl)-4-(6-methoxy-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C14H22O2/c1-10(9-15)11-5-7-14(2)6-3-4-13(16)12(14)8-11/h11-12,15H,1,3-9H2,2H3/t11-,12+,14+/m1/s1
AYOGSAGIEAVTDR-DYEKYZERSA-N
[H][C@@]12C[C@@H](CC[C@]1(C)CCCC2=O)C(=C)CO
C14H22O2
[H]C12CC(CCC1(C)CCCC2=O)C(=C)CO
null
(4aS,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-decahydronaphthalen-1-one
null
null
null
InChI=1S/C24H27F4NS2/c1-4-6-19(10-9-16(2)3)31-23(29-22-8-5-7-21(27)24(22)28)11-12-30-20-14-17(25)13-18(26)15-20/h5,7-8,11-16,19H,4,6,9-10H2,1-3H3/b12-11-,29-23?
AYOGXQRNYBUGLW-PVKWVDNPSA-N
CCCC(CCC(C)C)SC(\C=C/SC1=CC(F)=CC(F)=C1)=NC1=C(F)C(F)=CC=C1
C24H27F4NS2
null
null
(2Z)-N-(2,3-difluorophenyl)-3-[(3,5-difluorophenyl)sulfanyl]-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C12H12N2O2/c15-7-9-5-6-12(16-9)14-8-13-10-3-1-2-4-11(10)14/h1-6,8-9,12,15H,7H2/t9-,12+/m0/s1
AYOIZLJQTVSINH-JOYOIKCWSA-N
C1=CC=C2C(=C1)N=CN2[C@H]3C=C[C@H](O3)CO
C12H12N2O2
C1=CC=C2C(=C1)N=CN2C3C=CC(O3)CO
[(2S,5R)-5-(benzimidazol-1-yl)-2,5-dihydrofuran-2-yl]methanol
[(2S,5R)-5-(1H-1,3-benzodiazol-1-yl)-2,5-dihydrofuran-2-yl]methanol
{"alternativeParents":["CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001983","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C20H14ClF2N3O4/c1-29-19(28)15-6-12(10-26-17(15)9-25)16(8-24)14(7-18(27)30-20(22)23)11-2-4-13(21)5-3-11/h2-6,10,14,16,20H,7H2,1H3/t14-,16+/m0/s1
AYOMCONWLKYBRI-GOEBONIOSA-N
COC(=O)C1=CC(=CN=C1C#N)[C@@H](C#N)[C@@H](CC(=O)OC(F)F)C1=CC=C(Cl)C=C1
C20H14ClF2N3O4
null
null
methyl 5-[(1S,2R)-2-(4-chlorophenyl)-1-cyano-4-(difluoromethoxy)-4-oxobutyl]-2-cyanopyridine-3-carboxylate
null
null
null
InChI=1S/C24H15OS2.CHF3O3S/c1-4-10-21-17(7-1)18-15-16(13-14-22(18)26-21)27-23-11-5-2-8-19(23)25-20-9-3-6-12-24(20)27;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1
AYOPSHMCWHTCDG-UHFFFAOYSA-M
[O-][S](=O)(=O)C(F)(F)F.O1C2=CC=CC=C2[S+](C2=CC=C3SC4=CC=CC=C4C3=C2)C2=CC=CC=C12
C25H15F3O4S3
null
null
10-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-10H-10λ⁴-phenoxathiin-10-ylium trifluoromethanesulfonate
null
null
null
InChI=1S/C15H18N2O2/c1-10-7-5-6-8-14(10)19-13(4)15(18)17-12(3)9-11(2)16-17/h5-9,13H,1-4H3
AYOQJDXRJJCBFB-UHFFFAOYSA-N
CC(OC1=C(C)C=CC=C1)C(=O)N1N=C(C)C=C1C
C15H18N2O2
CC1=CC=CC=C1OC(C)C(=O)N2C(=CC(=N2)C)C
1-(3,5-dimethylpyrazol-1-yl)-2-(2-methylphenoxy)propan-1-one
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-methylphenoxy)propan-1-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C56H41NO2/c1-3-10-35(11-4-1)37-18-23-48(44(31-37)36-12-5-2-6-13-36)57(40-19-20-42-41-14-7-8-16-49(41)58-52(42)32-40)47-24-22-46-53-43(47)21-25-51-55(53)54-45(15-9-17-50(54)59-51)56(46)38-27-33-26-34(29-38)30-39(56)28-33/h1-25,31-34,38-39H,26-30H2
AYOWKNQKHCLDAA-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)C31C2=CC=CC3=C2C2=C(O3)C=CC3=C2C1=CC=C3N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=C(C=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C56H41NO2
null
null
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-N-{5-phenyl-[1,1'-biphenyl]-2-yl}-6'-oxaspiro[adamantane-2,18'-pentacyclo[12.3.1.0⁵,¹⁷.0⁷,¹⁶.0¹⁰,¹⁵]octadecan]-1',3',5'(17'),7'(16'),8',10'(15'),11',13'-octaen-11'-amine
null
null
null
InChI=1S/C9H10N2O2.2C4H8O2.Zn/c10-9(13)11-8(12)6-7-4-2-1-3-5-7;2*1-2-3-4(5)6;/h1-5H,6H2,(H3,10,11,12,13);2*2-3H2,1H3,(H,5,6);/q;;;+2/p-2
AYOYUHYOFAEAIC-UHFFFAOYSA-L
CCCC(=O)[O-][Zn++]1([O-]C(=O)CCC)[O]=C(N)NC(CC2=CC=CC=C2)=[O]1
C17H24N2O6Zn
null
null
4-amino-6-benzyl-O'2,O2-dibutanoyl-1λ³,3λ³-dioxa-5-aza-2-zincacyclohexa-1(6),3-diene-2,2-bis(ylium)-2,2-bis(olate)
null
null
null
InChI=1S/C28H18Cl4O3/c1-15-7-11-17(12-8-15)27-19-5-3-4-6-20(19)28(35-27,18-13-9-16(2)10-14-18)34-26-24(32)22(30)21(29)23(31)25(26)33-27/h3-14H,1-2H3
AYPCWOBWNKAHDO-UHFFFAOYSA-N
CC1=CC=C(C=C1)C12OC(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O1)(C1=CC=CC=C21)C1=CC=C(C)C=C1
C28H18Cl4O3
CC1=CC=C(C=C1)C12OC(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O1)(C1=CC=CC=C21)C1=CC=C(C)C=C1
null
4,5,6,7-tetrachloro-1,10-bis(4-methylphenyl)-2,9,17-trioxatetracyclo[8.6.1.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaene
null
null
null
InChI=1S/C23H24ClN7O2/c1-14-17-9-10-30(16-6-8-20(26-12-16)29(4)21(32)13-28(2)3)23(33)22(17)31(27-14)15-5-7-18(24)19(25)11-15/h5-12H,13,25H2,1-4H3
AYPCXEXJLMUBFF-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=NC=C(C=C1)N1C=CC2=C(N(N=C2C)C2=CC(N)=C(Cl)C=C2)C1=O
C23H24ClN7O2
null
null
N-{5-[1-(3-amino-4-chlorophenyl)-3-methyl-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}-2-(dimethylamino)-N-methylacetamide
null
null
null
InChI=1S/C14H19NO5/c16-7-11-6-13(17)12(9-19-11)15-14(18)20-8-10-4-2-1-3-5-10/h1-5,11-13,16-17H,6-9H2,(H,15,18)/t11-,12-,13-/m0/s1
AYPDMVIERSYULN-AVGNSLFASA-N
C1[C@H](OC[C@@H]([C@H]1O)NC(=O)OCC2=CC=CC=C2)CO
C14H19NO5
C1C(OCC(C1O)NC(=O)OCC2=CC=CC=C2)CO
benzyl N-[(3S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
benzyl N-[(3S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
null
{"wo":1}
null
InChI=1S/C31H32N8O3/c1-20(2)37(4)12-5-6-28(40)38-14-15-41-30-25(38)9-8-24-29(30)31(34-18-32-24)36-22-7-10-26(21(3)16-22)42-23-11-13-39-27(17-23)33-19-35-39/h5-11,13,16-20H,12,14-15H2,1-4H3,(H,32,34,36)/b6-5+
AYPNBOUOJGDTNT-AATRIKPKSA-N
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C4=C(C=C3)N(CCO4)C(=O)/C=C/CN(C)C(C)C)OC5=CC6=NC=NN6C=C5
C31H32N8O3
CC1=C(C=CC(=C1)NC2=NC=NC3=C2C4=C(C=C3)N(CCO4)C(=O)C=CCN(C)C(C)C)OC5=CC6=NC=NN6C=C5
(E)-4-[methyl(propan-2-yl)amino]-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
(2E)-4-[methyl(propan-2-yl)amino]-1-{10-[(3-methyl-4-{[1,2,4]triazolo[1,5-a]pyridin-7-yloxy}phenyl)amino]-2H,3H,4H-[1,4]oxazino[2,3-f]quinazolin-4-yl}but-2-en-1-one
null
null
null
InChI=1S/C21H26N6O/c1-13(2)19-17(11-27-6-4-5-7-27)14(3)24-18(19)8-16-20(25-26-21(16)28)15-9-22-12-23-10-15/h8-10,12-13,24H,4-7,11H2,1-3H3,(H,26,28)
AYPNVDKQOZJFTC-UHFFFAOYSA-N
CC1=C(C(=C(N1)C=C2C(=NNC2=O)C3=CN=CN=C3)C(C)C)CN4CCCC4
C21H26N6O
CC1=C(C(=C(N1)C=C2C(=NNC2=O)C3=CN=CN=C3)C(C)C)CN4CCCC4
4-[[5-methyl-3-propan-2-yl-4-(pyrrolidin-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
4-{[5-methyl-3-(propan-2-yl)-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene}-3-(pyrimidin-5-yl)-4,5-dihydro-1H-pyrazol-5-one
null
{"jp":1}
null
InChI=1S/C32H44N2O6S/c1-39-29-14-16-30(17-15-29)41(37,38)33(21-26-12-6-7-13-26)22-28(35)23-34-27(20-25-10-4-2-5-11-25)24-40-32(31(34)36)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,35H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1
AYPUGIQXANZCKJ-WUFINQPMSA-N
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](COC4(C3=O)CCCCC4)CC5=CC=CC=C5)O
C32H44N2O6S
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3C(COC4(C3=O)CCCCC4)CC5=CC=CC=C5)O
N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0001661","CHEMONTID:0001167","CHEMONTID:000...
null
null
InChI=1S/C23H24ClNO5S/c1-4-29-10-23-8-7-14(30-23)16-18(23)20(27)17(19(16)26)21-11(2)25-22(31-21)12-5-6-13(24)15(9-12)28-3/h5-6,9,14,16,18,27H,4,7-8,10H2,1-3H3
AYPXCLKASZKYFZ-UHFFFAOYSA-N
CCOCC12CCC(O1)C1C2C(O)=C(C1=O)C1=C(C)N=C(S1)C1=CC(OC)=C(Cl)C=C1
C23H24ClNO5S
null
null
4-[2-(4-chloro-3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-7-(ethoxymethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C20H16ClF2N5O3S/c1-3-30-18-17(21)32-19(24-18)11-7-8-16(14(23)9-11)31-10-12-13(22)5-4-6-15(12)28-20(29)27(2)25-26-28/h4-9H,3,10H2,1-2H3
AYPYCECHOXBISD-UHFFFAOYSA-N
CCOC1=C(Cl)SC(=N1)C1=CC(F)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C20H16ClF2N5O3S
null
null
1-(2-{[4-(5-chloro-4-ethoxy-1,3-thiazol-2-yl)-2-fluorophenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H64NP3Si2/c1-17-28-41(45(11,12)13)37(42-36-34(39(5,6)7)29-31(38(2,3)4)30-35(36)40(8,9)10)43(32-24-20-18-21-25-32)44(46(14,15)16)33-26-22-19-23-27-33/h18-27,29-30H,17,28H2,1-16H3
AYQCHINOKQZXJY-UHFFFAOYSA-N
CCCN(C(=PC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C)P(P(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C
C40H64NP3Si2
null
null
2,2,7,7-tetramethyl-3,4-diphenyl-6-propyl-5-[(2,4,6-tri-tert-butylphenyl)phosphanylidene]-6-aza-3,4-diphospha-2,7-disilaoctane
null
null
null
InChI=1S/C15H23F3N2O2/c1-9-4-2-3-5-10(9)11-8-20-14(22)12(11)13(21)19-7-6-15(16,17)18/h9-12H,2-8H2,1H3,(H,19,21)(H,20,22)
AYQFMOPOXWJJRM-UHFFFAOYSA-N
CC1CCCCC1C1CNC(=O)C1C(=O)NCCC(F)(F)F
C15H23F3N2O2
CC1CCCCC1C1CNC(=O)C1C(=O)NCCC(F)(F)F
null
4-(2-methylcyclohexyl)-2-oxo-N-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H16ClN3O4/c1-2-8-27-19(24)10-15(16(11-21)14-4-3-7-22-12-14)13-5-6-17(20)18(9-13)23(25)26/h2-7,9,12,15-16H,1,8,10H2/t15-,16+/m1/s1
AYQFVHHQEOGXIV-REIYMHPCSA-N
ClC1=C(C=C(C=C1)[C@@H](CC(=O)OCC=C)[C@@H](C#N)C1=CN=CC=C1)[N](=O)=O
C19H16ClN3O4
null
null
prop-2-en-1-yl (3S,4R)-3-(4-chloro-3-nitrophenyl)-4-cyano-4-(pyridin-3-yl)butanoate
null
null
null
InChI=1S/C28H45N3O4S/c1-27(2,3)30-25(32)24-17-21-14-10-11-15-22(21)19-31(24)36(34)23(16-20-12-8-7-9-13-20)18-29-26(33)35-28(4,5)6/h7-9,12-13,21-24H,10-11,14-19H2,1-6H3,(H,29,33)(H,30,32)/t21-,22+,23+,24-,36-/m0/s1
AYQHMEMGQRMCKG-SUHBMLILSA-N
[H][C@@]12CCCC[C@]1([H])CN([C@@H](C2)C(=O)NC(C)(C)C)[S@@](=O)[C@@H](CNC(=O)OC(C)(C)C)CC1=CC=CC=C1
C28H45N3O4S
[H]C12CCCCC1([H])CN(C(C2)C(=O)NC(C)(C)C)S(=O)C(CNC(=O)OC(C)(C)C)CC1=CC=CC=C1
null
tert-butyl N-[(2R)-2-[(S)-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]sulfinyl]-3-phenylpropyl]carbamate
null
null
null
InChI=1S/C15H15BrO5S/c1-19-9-6-8(7-10(20-2)14(9)21-3)13(15(17)18)11-4-5-12(16)22-11/h4-7,13H,1-3H3,(H,17,18)/t13-/m1/s1
AYQJWQCSQPPSCC-CYBMUJFWSA-N
COC1=CC(=CC(OC)=C1OC)[C@@H](C(O)=O)C1=CC=C(Br)S1
C15H15BrO5S
null
null
(2S)-2-(5-bromothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
null
null
null
InChI=1S/C27H34BrFN4O2/c1-18(34)33-14-13-25(32-27(35)31-24-4-2-3-21(28)16-24)26(17-33)30-23-11-7-20(8-12-23)15-19-5-9-22(29)10-6-19/h2-6,9-10,16,20,23,25-26,30H,7-8,11-15,17H2,1H3,(H2,31,32,35)
AYQKGVUTFNCZNF-UHFFFAOYSA-N
CC(=O)N1CCC(NC(=O)NC2=CC(Br)=CC=C2)C(C1)NC1CCC(CC2=CC=C(F)C=C2)CC1
C27H34BrFN4O2
null
null
3-[1-acetyl-3-({4-[(4-fluorophenyl)methyl]cyclohexyl}amino)piperidin-4-yl]-1-(3-bromophenyl)urea
null
null
null
InChI=1S/C42H56N10O18S/c43-23(10-11-33(58)59)35(62)47-25(12-20-4-2-1-3-5-20)37(64)50-28(17-53)40(67)49-26(14-31(44)56)38(65)52-30(19-71)41(68)51-29(18-54)39(66)48-24(13-21-6-8-22(55)9-7-21)36(63)45-16-32(57)46-27(42(69)70)15-34(60)61/h1-9,23-30,53-55,71H,10-19,43H2,(H2,44,56)(H,45,63)(H,46,57)(H,47,62)(H,48,66)(H,49,67...
AYQQKYSMBRVPHM-JEDGRRCBSA-N
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
C42H56N10O18S
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}butanedioic acid
null
null
null
InChI=1S/C12H11NO4/c1-7-13-12(15)11(17-7)6-8-3-4-9(14)10(5-8)16-2/h3-6,14H,1-2H3
AYQSIJQGWLHDBB-UHFFFAOYSA-N
COC1=C(O)C=CC(C=C2OC(C)=NC2=O)=C1
C12H11NO4
null
null
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-4,5-dihydro-1,3-oxazol-4-one
null
null
null
InChI=1S/C16H9F7INO/c17-10-5-8(1-2-9(10)15(19,20)16(21,22)23)14(3-4-26-14)13-11(18)6-25-7-12(13)24/h1-2,5-7H,3-4H2
AYQSMJUQRFBUHO-UHFFFAOYSA-N
FC1=CN=CC(I)=C1C1(CCO1)C1=CC(F)=C(C=C1)C(F)(F)C(F)(F)F
C16H9F7INO
null
null
3-fluoro-4-{2-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxetan-2-yl}-5-iodopyridine
null
null
null
InChI=1S/C15H9ClF2O4.C8H19N.K/c16-11-6-8(17)2-3-9(11)10-5-7(1-4-12(10)18)13(14(19)20)15(21)22;1-6-9(7(2)3)8(4)5;/h1-6,13H,(H,19,20)(H,21,22);7-8H,6H2,1-5H3;
AYQUZDAESDVPNT-UHFFFAOYSA-N
[K].CCN(C(C)C)C(C)C.OC(=O)C(C(O)=O)C1=CC=C(F)C(=C1)C1=C(Cl)C=C(F)C=C1
C23H28ClF2KNO4
null
null
2-{2'-chloro-4',6-difluoro-[1,1'-biphenyl]-3-yl}propanedioic acid ethylbis(propan-2-yl)amine potassium
null
null
null
InChI=1S/C9H12BrNO5S/c1-15-8-5-6(2-3-11)4-7(10)9(8)16-17(12,13)14/h4-5H,2-3,11H2,1H3,(H,12,13,14)
AYQWGQGYXGHALP-UHFFFAOYSA-N
COC1=C(O[S](O)(=O)=O)C(Br)=CC(CCN)=C1
C9H12BrNO5S
null
null
[4-(2-aminoethyl)-2-bromo-6-methoxyphenyl]oxidanesulfonic acid
null
null
null
InChI=1S/C22H18BrClF4N6OS/c1-4-11-8-17(15(23)9-12(11)18-19(24)29-32(2)20(18)25)36-10-13-14(22(26,27)28)6-5-7-16(13)34-21(35)33(3)30-31-34/h5-9H,4,10H2,1-3H3
AYQWPAJTFIPTLQ-UHFFFAOYSA-N
CCC1=C(C=C(Br)C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=C1)C1=C(F)N(C)N=C1Cl
C22H18BrClF4N6OS
null
null
1-[2-({[2-bromo-4-(3-chloro-5-fluoro-1-methyl-1H-pyrazol-4-yl)-5-ethylphenyl]sulfanyl}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C45H78N12O16/c1-21(2)20-30(42(69)53-28(13-16-32(49)59)41(68)57-36(23(5)6)44(71)54-29(45(72)73)14-18-34(62)63)55-39(66)27(12-15-31(48)58)51-37(64)24(7)50-43(70)35(22(3)4)56-40(67)26(10-8-9-19-46)52-38(65)25(47)11-17-33(60)61/h21-30,35-36H,8-20,46-47H2,1-7H3,(H2,48,58)(H2,49,59)(H,50,70)(H,51,64)(H,52,65)(H,53,6...
AYQXOPQBWRCPSQ-MHRXIBGZSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C45H78N12O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]-3-methylbutanamido]propanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-methylbutanamido]pentanedioic acid
null
null
null
InChI=1S/C15H9BrClF2N3/c1-8-3-2-4-12(19)13(8)22-14(15(16)20-21-22)10-6-5-9(18)7-11(10)17/h2-7H,1H3
AYQYFYGWLDUVSG-UHFFFAOYSA-N
CC1=C(N2N=NC(Br)=C2C2=C(Cl)C=C(F)C=C2)C(F)=CC=C1
C15H9BrClF2N3
CC1=C(N2N=NC(Br)=C2C2=C(Cl)C=C(F)C=C2)C(F)=CC=C1
null
4-bromo-5-(2-chloro-4-fluorophenyl)-1-(2-fluoro-6-methylphenyl)-1H-1,2,3-triazole
null
null
null
InChI=1S/C34H39FN2O6/c1-31-12-11-23(39)15-20(31)7-9-24-25-16-29-34(28(41)18-38,32(25,2)17-27(40)33(24,31)35)43-30(42-29)26-10-8-22(37(26)3)14-19-5-4-6-21(36)13-19/h4-6,8,10-13,15,24-25,27,29-30,38,40H,7,9,14,16-18,36H2,1-3H3/t24-,25-,27-,29+,30+,31-,32-,33-,34+/m0/s1
AYQZTWGROAALSK-NEMILTRDSA-N
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5=CC=C(N5C)CC6=CC(=CC=C6)N)C(=O)CO)CCC7=CC(=O)C=C[C@@]73C)F)O
C34H39FN2O6
CC12CC(C3(C(C1CC4C2(OC(O4)C5=CC=C(N5C)CC6=CC(=CC=C6)N)C(=O)CO)CCC7=CC(=O)C=CC73C)F)O
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[(3-aminophenyl)methyl]-1-methylpyrrol-2-yl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-{5-[(3-aminophenyl)methyl]-1-methyl-1H-pyrrol-2-yl}-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one
null
null
null
InChI=1S/C51H67N13O16S/c1-25(2)14-33(45(73)64-39(51(79)80)17-28-23-54-24-56-28)59-47(75)35(16-27-22-55-31-7-5-4-6-30(27)31)61-48(76)36(18-40(53)66)62-46(74)34(15-26-8-10-29(65)11-9-26)60-50(78)38(20-43(70)71)63-44(72)32(12-13-81-3)58-49(77)37(19-42(68)69)57-41(67)21-52/h4-11,22-25,32-39,55,65H,12-21,52H2,1-3H3,(H2,53,6...
AYRGUBANKADZCI-FDISYFBBSA-N
CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C51H67N13O16S
null
null
(3S)-3-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic ac...
null
null
null
InChI=1S/C18H23ClO4/c1-17(12-23-14-10-6-7-11-22-14)15(13-8-4-3-5-9-13)18(17,19)16(20)21-2/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3/t14-,15-,17-,18-/m0/s1
AYRIWFFQFAOJMW-LAQRGFTBSA-N
COC(=O)[C@@]1(Cl)[C@@H](C2=CC=CC=C2)[C@]1(C)CO[C@H]1CCCCO1
C18H23ClO4
COC(=O)C1(Cl)C(C2=CC=CC=C2)C1(C)COC1CCCCO1
null
methyl (1R,2R,3S)-1-chloro-2-methyl-2-{[(2S)-oxan-2-yloxy]methyl}-3-phenylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C39H43FN4O5/c1-7-26(2)29-16-18-30(19-17-29)28(4)49-34-22-20-31(21-23-34)37(44-48-25-33-13-9-11-15-36(33)40)27(3)42-47-24-32-12-8-10-14-35(32)38(43-46-6)39(45)41-5/h8-23,26,28H,7,24-25H2,1-6H3,(H,41,45)/b42-27+,43-38+,44-37?
AYRIWNHYVZHSON-AXZKWUQGSA-N
CCC(C)C1=CC=C(C=C1)C(C)OC1=CC=C(C=C1)C(=NOCC1=C(F)C=CC=C1)C(\C)=N\OCC1=C(C=CC=C1)C(=N/OC)\C(=O)NC
C39H43FN4O5
null
null
(2E)-2-{2-[(3E)-5-(4-{1-[4-(butan-2-yl)phenyl]ethoxy}phenyl)-8-(2-fluorophenyl)-4-methyl-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C17H7ClF6N2/c18-10-4-5-11(12(19)7-10)14-13(15(20)25-26-16(14)21)8-2-1-3-9(6-8)17(22,23)24/h1-7H
AYRKRIUCIIRCTH-UHFFFAOYSA-N
FC1=C(C=CC(Cl)=C1)C1=C(F)N=NC(F)=C1C1=CC(=CC=C1)C(F)(F)F
C17H7ClF6N2
null
null
4-(4-chloro-2-fluorophenyl)-3,6-difluoro-5-[3-(trifluoromethyl)phenyl]pyridazine
null
null
null
InChI=1S/C25H30N4O3/c30-23-8-6-19-7-9-24(27-25(19)26-23)32-16-2-1-11-28-12-14-29(15-13-28)22-5-3-4-20-18-31-17-10-21(20)22/h3-9H,1-2,10-18H2,(H,26,27,30)
AYRMZAISPBMDJO-UHFFFAOYSA-N
C1COCC2=C1C(=CC=C2)N3CCN(CC3)CCCCOC4=NC5=C(C=CC(=O)N5)C=C4
C25H30N4O3
C1COCC2=C1C(=CC=C2)N3CCN(CC3)CCCCOC4=NC5=C(C=CC(=O)N5)C=C4
7-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]-1H-1,8-naphthyridin-2-one
7-{4-[4-(3,4-dihydro-1H-2-benzopyran-5-yl)piperazin-1-yl]butoxy}-1,2-dihydro-1,8-naphthyridin-2-one
{"alternativeParents":["CHEMONTID:0003411","CHEMONTID:0001857","CHEMONTID:0003901","CHEMONTID:0001160","CHEMONTID:0000128","CHEMONTID:0003357","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:000455...
{"ca":1,"hn":1,"jp":2,"nl":2,"no":1,"us":1}
null
InChI=1S/C19H29F2NO3/c1-5-12-24-19(23)25-18-13(3)14(4)22-16(15(18)6-2)10-8-7-9-11-17(20)21/h17H,5-12H2,1-4H3
AYRNDKZLLPGNPG-UHFFFAOYSA-N
CCCOC(=O)OC1=C(C)C(C)=NC(CCCCCC(F)F)=C1CC
C19H29F2NO3
null
null
2-(6,6-difluorohexyl)-3-ethyl-5,6-dimethylpyridin-4-yl propyl carbonate
null
null
null
InChI=1S/C24H23N3O/c1-3-7-19(8-4-1)17-22-24(20-9-5-2-6-10-20)25-23-12-11-21(18-27(22)23)26-13-15-28-16-14-26/h1-12,18H,13-17H2
AYRNNBXEFAGDPR-UHFFFAOYSA-N
C1COCCN1C2=CN3C(=NC(=C3CC4=CC=CC=C4)C5=CC=CC=C5)C=C2
C24H23N3O
C1COCCN1C2=CN3C(=NC(=C3CC4=CC=CC=C4)C5=CC=CC=C5)C=C2
4-(3-benzyl-2-phenylimidazo[1,2-a]pyridin-6-yl)morpholine
4-{3-benzyl-2-phenylimidazo[1,2-a]pyridin-6-yl}morpholine
null
null
null
InChI=1S/C22H23F2N3O2/c1-12-7-17(5-6-20(12)29-22(23)24)27-19-10-15(4)28-11-18(19)21(26-27)16-8-13(2)25-14(3)9-16/h5-9,15,22H,10-11H2,1-4H3/t15-/m1/s1
AYROJZQAYRMVCR-OAHLLOKOSA-N
C[C@@H]1CC2=C(CO1)C(=NN2C3=CC(=C(C=C3)OC(F)F)C)C4=CC(=NC(=C4)C)C
C22H23F2N3O2
CC1CC2=C(CO1)C(=NN2C3=CC(=C(C=C3)OC(F)F)C)C4=CC(=NC(=C4)C)C
(6R)-1-[4-(difluoromethoxy)-3-methylphenyl]-3-(2,6-dimethylpyridin-4-yl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
4-[(6R)-1-[4-(difluoromethoxy)-3-methylphenyl]-6-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl]-2,6-dimethylpyridine
null
null
null
InChI=1S/C25H26F3N7O2S/c1-14-22(30-34(23(14)38-4)12-16-8-9-16)17-10-11-21(29-15(17)2)37-13-18-19(25(26,27)28)6-5-7-20(18)35-24(36)33(3)31-32-35/h5-7,10-11,16H,8-9,12-13H2,1-4H3
AYRPXIYEWUTRLZ-UHFFFAOYSA-N
CSC1=C(C)C(=NN1CC1CC1)C1=CC=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)N=C1C
C25H26F3N7O2S
null
null
1-{2-[({5-[1-(cyclopropylmethyl)-4-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-6-methylpyridin-2-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17FIN7O2/c1-11-5-4-6-16(28-19(29)26(3)24-25-28)13(11)10-30-18-14(20)9-27(23-18)15-7-8-17(21)22-12(15)2/h4-9H,10H2,1-3H3
AYRQAVWQPNMUJJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2F)C2=C(C)N=C(I)C=C2)C(C)=CC=C1
C19H17FIN7O2
null
null
1-[2-({[4-fluoro-1-(6-iodo-2-methylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C5H9NO2.Cu/c2*7-5(8)4-2-1-3-6-4;/h2*4,6H,1-3H2,(H,7,8);/q;;+1/t2*4-;/m00./s1
AYRQCDCSNFNAOA-SCGRZTRASA-N
[H+].[H+].C1CN[C@@H](C1)C1=[O][Cu+]2([O-]1)[O-]C(=[O]2)[C@@H]1CCCN1
C10H18CuN2O4
null
null
dihydrogen bis[(2S)-pyrrolidin-2-yl]-1λ³-oxa-3λ³-oxa-5λ³-oxa-7λ³-oxa-4-cupraspiro[3.3]hepta-2,6-dien-4-ylium-1,5-diide
null
null
null
InChI=1S/C28H39NO4S/c1-9-28(10-2,20-11-12-21(17(3)13-20)26(33)29-16-24(30)31)23-15-18(4)22(34-23)14-19(5)25(32)27(6,7)8/h11-13,15,19H,9-10,14,16H2,1-8H3,(H,29,33)(H,30,31)
AYRRZPXIRHQPLM-UHFFFAOYSA-N
CCC(CC)(C1=CC(C)=C(CC(C)C(=O)C(C)(C)C)S1)C1=CC(C)=C(C=C1)C(=O)NCC(O)=O
C28H39NO4S
CCC(CC)(C1=CC(C)=C(CC(C)C(=O)C(C)(C)C)S1)C1=CC(C)=C(C=C1)C(=O)NCC(O)=O
null
2-[(2-methyl-4-{3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl}phenyl)formamido]acetic acid
null
null
null
InChI=1S/C16H36N.2C11H8BF2NO2S.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*13-12(14)16-9(8-3-1-5-15-8)7-10(17-12)11-4-2-6-18-11;/h5-16H2,1-4H3;2*1-7,15H;1H/q+1;;;/p-1
AYRWBNDAUWBUBM-UHFFFAOYSA-M
CCCC[N+](CCCC)(CCCC)CCCC.[Cl-].[F-][B+3]1([F-])[O]=C([CH-]C(=[O]1)C1=CC=CS1)C1=CC=CN1.[F-][B+3]1([F-])[O]=C([CH-]C(=[O]1)C1=CC=CS1)C1=CC=CN1
C38H52B2ClF4N3O4S2
null
null
bis([4-(1H-pyrrol-2-yl)-6-(thiophen-2-yl)-2-(λ²-fluoranidyl)-5H-1λ³,3λ³,2λ¹-dioxaborinine-2,2,2-triium-5-id-2-yl]-λ²-fluoranide) tetrabutylazanium chloride
null
null
null
InChI=1S/C23H17F3N6O4S/c24-23(25,26)36-16-8-9-19-17(11-16)20(29-30-22(37)28-15-6-3-5-14(27)10-15)21(33)31(19)12-13-4-1-2-7-18(13)32(34)35/h1-11H,12,27H2,(H2,28,30,37)
AYRXBQIFXINPJY-UHFFFAOYSA-N
NC1=CC=CC(NC(=S)NN=C2C(=O)N(CC3=C(C=CC=C3)[N](=O)=O)C3=CC=C(OC(F)(F)F)C=C23)=C1
C23H17F3N6O4S
null
null
1-(3-aminophenyl)-3-({1-[(2-nitrophenyl)methyl]-2-oxo-5-(trifluoromethoxy)-2,3-dihydro-1H-indol-3-ylidene}amino)thiourea
null
null
null