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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/C14H18N6/c1-19-7-9-20(10-8-19)14(16)13(11-15)18-17-12-5-3-2-4-6-12/h2-6H,7-10,16H2,1H3
AEUOBLOZTHCSLC-UHFFFAOYSA-N
CN1CCN(CC1)C(N)=C(N=NC1=CC=CC=C1)C#N
C14H18N6
null
null
3-amino-3-(4-methylpiperazin-1-yl)-2-(2-phenyldiazen-1-yl)prop-2-enenitrile
null
null
null
InChI=1S/C46H28N4O/c47-29-36-15-7-8-16-38(36)40-27-37(28-42-43(40)39-17-9-10-18-41(39)51-42)46-49-44(34-23-19-32(20-24-34)30-11-3-1-4-12-30)48-45(50-46)35-25-21-33(22-26-35)31-13-5-2-6-14-31/h1-28H
AEUQKZAWMDJFFG-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC(=C5C6=CC=CC=C6OC5=C4)C7=CC=CC=C7C#N)C8=CC=C(C=C8)C9=CC=CC=C9
C46H28N4O
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC(=C5C6=CC=CC=C6OC5=C4)C7=CC=CC=C7C#N)C8=CC=C(C=C8)C9=CC=CC=C9
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzonitrile
2-{5-[4,6-bis({[1,1'-biphenyl]-4-yl})-1,3,5-triazin-2-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}benzonitrile
null
null
null
InChI=1S/C27H25F2N9O2/c1-37(2)14-16-6-3-4-9-19(16)17-11-20(28)23(21(29)12-17)32-25(39)24-22(13-30)33-36-38(24)18-8-5-7-15(10-18)26-34-35-27(31)40-26/h3-12H,13-14,30H2,1-2H3,(H2,31,35)(H,32,39)
AEUSTZIRJIHCHD-UHFFFAOYSA-N
CN(C)CC1=C(C=CC=C1)C1=CC(F)=C(NC(=O)C2=C(CN)N=NN2C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1
C27H25F2N9O2
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-4-(aminomethyl)-N-{2'-[(dimethylamino)methyl]-3,5-difluoro-[1,1'-biphenyl]-4-yl}-1H-1,2,3-triazole-5-carboxamide
null
null
null
InChI=1S/C24H22F4O4/c1-3-11-12(4-2)23(19-20(29)17-15-7-8-16(31-15)18(17)21(19)30)32-22(11)10-5-6-14(25)13(9-10)24(26,27)28/h5-6,9,15-18,29H,3-4,7-8H2,1-2H3
AEUUNEXDGOSQAL-UHFFFAOYSA-N
CCC1=C(OC(=C1CC)C1=CC(=C(F)C=C1)C(F)(F)F)C1=C(O)C2C3CCC(O3)C2C1=O
C24H22F4O4
null
null
4-{3,4-diethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl}-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C16H12ClN3O2/c17-10-6-7-14-12(8-10)15(21)13(9-22-14)16(18)20-19-11-4-2-1-3-5-11/h1-9,19H,(H2,18,20)
AEUVRWDISOSDBG-UHFFFAOYSA-N
ClC1=CC=C2OC=C(C(=N)NNC3=CC=CC=C3)C(=O)C2=C1
C16H12ClN3O2
null
null
6-chloro-4-oxo-N-(phenylamino)-4H-chromene-3-carboximidamide
null
null
null
InChI=1S/C16H22O3/c1-15(17)18-13-9-4-2-3-5-10-14-19-16-11-7-6-8-12-16/h4,6-9,11-12H,2-3,5,10,13-14H2,1H3/b9-4+
AEUVWIWMQFUPIS-RUDMXATFSA-N
CC(=O)OC\C=C\CCCCCOC1=CC=CC=C1
C16H22O3
null
null
(2E)-8-phenoxyoct-2-en-1-yl acetate
null
null
null
InChI=1S/C20H17ClF6IN3O7/c1-18(2,16(34)36-4-3-5-37-20(25,26)27)38-15(33)9-6-12(10(22)7-11(9)28)30-14(32)8-13(19(21,23)24)31(29)17(30)35/h6-8H,3-5,29H2,1-2H3
AEUWYGRYEAVGFX-UHFFFAOYSA-N
CC(C)(OC(=O)C1=C(I)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)Cl)C(=O)OCCCOC(F)(F)F
C20H17ClF6IN3O7
null
null
3-(trifluoromethoxy)propyl 2-{5-[3-amino-4-(chlorodifluoromethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-4-fluoro-2-iodobenzoyloxy}-2-methylpropanoate
null
null
null
InChI=1S/C32H30ClN5O4/c1-21-12-14-23(15-13-21)19-42-34-31(25-8-5-6-9-27(25)33)24-16-17-29(22(2)18-24)41-20-26-28(10-7-11-30(26)40-4)38-32(39)37(3)35-36-38/h5-18H,19-20H2,1-4H3
AEUXILDIEBKCPR-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C(=NOCC1=CC=C(C)C=C1)C1=C(Cl)C=CC=C1
C32H30ClN5O4
null
null
1-[2-({4-[(2-chlorophenyl)({[(4-methylphenyl)methoxy]imino})methyl]-2-methylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H22BrClN8O3S/c1-24(2,11-38(4)37)31-23(36)18-19(13(10-27)8-15-20(18)29-12-33(15)3)30-22(35)16-9-17(25)32-34(16)21-14(26)6-5-7-28-21/h5-9,12H,11H2,1-4H3,(H,30,35)(H,31,36)
AEUXRVRVSTUIKA-UHFFFAOYSA-N
CN1C=NC2=C(C(=O)NC(C)(C)C[S](C)=O)C(NC(=O)C3=CC(Br)=NN3C3=C(Cl)C=CC=N3)=C(C=C12)C#N
C24H22BrClN8O3S
CN1C=NC2=C(C(=O)NC(C)(C)CS(C)=O)C(NC(=O)C3=CC(Br)=NN3C3=C(Cl)C=CC=N3)=C(C=C12)C#N
null
5-[3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-6-cyano-N-(1-methanesulfinyl-2-methylpropan-2-yl)-1-methyl-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C18H28N2O2/c21-20(22)18-10-3-2-7-14(18)13-17(15-8-6-9-16(15)18)19-11-4-1-5-12-19/h13-16H,1-12H2/t14-,15+,16-,18+/m0/s1
AEVCJRLGERAHQD-UIBIWLFHSA-N
[H][C@@]12CCC[C@]1([H])[C@]1(CCCC[C@@]1([H])C=C2N1CCCCC1)[N](=O)=O
C18H28N2O2
[H]C12CCCC1([H])C1(CCCCC1([H])C=C2N1CCCCC1)N(=O)=O
null
1-[(3aR,5aS,9aR,9bS)-9a-nitro-1H,2H,3H,3aH,5aH,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-4-yl]piperidine
null
null
null
InChI=1S/C20H18N2O4.C18H24N2O4/c1-3-26-20(24)15-13-21-18(14-9-5-4-6-10-14)22(19(15)23)16-11-7-8-12-17(16)25-2;1-3-5-10-20-15(7-4-2)19-11-12(18(20)24)17(23)16-13(21)8-6-9-14(16)22/h4-13H,3H2,1-2H3;11,21H,3-10H2,1-2H3
AEVCVRJPAAIMRQ-UHFFFAOYSA-N
CCCCN1C(CCC)=NC=C(C(=O)C2=C(O)CCCC2=O)C1=O.CCOC(=O)C1=CN=C(N(C1=O)C1=C(OC)C=CC=C1)C1=CC=CC=C1
C38H42N4O8
null
null
3-butyl-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-propyl-3,4-dihydropyrimidin-4-one; ethyl 1-(2-methoxyphenyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C23H16O/c1-24-17-11-12-18-16(13-17)14-21-19-9-5-6-10-20(19)22(23(18)21)15-7-3-2-4-8-15/h2-14H,1H3
AEVFLQRTSJWSJQ-UHFFFAOYSA-N
COC1=CC=C2C(C=C3C4=CC=CC=C4C(=C23)C2=CC=CC=C2)=C1
C23H16O
COC1=CC=C2C(C=C3C4=CC=CC=C4C(=C23)C2=CC=CC=C2)=C1
null
5-methoxy-16-phenyltetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-1(16),2,4,6,8,10,12,14-octaene
null
null
null
InChI=1S/C13H11Cl2F2N3O2S2/c1-5-4-8(14)12(24(15,21)22)18-11(5)20-13(23)6(2)9(10(16)17)7(3)19-20/h4,10H,1-3H3
AEVINNFVAXUQQE-UHFFFAOYSA-N
CC1=C(N=C(C(Cl)=C1)[S](Cl)(=O)=O)N1N=C(C)C(C(F)F)=C(C)C1=S
C13H11Cl2F2N3O2S2
null
null
3-chloro-6-[4-(difluoromethyl)-3,5-dimethyl-6-sulfanylidene-1,6-dihydropyridazin-1-yl]-5-methylpyridine-2-sulfonyl chloride
null
null
null
InChI=1S/3C10H4F6O4.FH.3Fe.2H2O.O/c3*11-9(12,13)5-1-3(7(17)18)6(10(14,15)16)2-4(5)8(19)20;;;;;;;/h3*1-2H,(H,17,18)(H,19,20);1H;;;;2*1H2;/q;;;;3*+3;;;-2/p-7
AEVJHBCZCOJGCO-UHFFFAOYSA-G
[OH2][Fe+3]12[O-]C(=[O][Fe+3]3([OH2])[O-]C(=[O][Fe+3]([F-])([O-]C(=[O]1)C1=C(C=C(C([O-])=O)C(=C1)C(F)(F)F)C(F)(F)F)[O--]23)C1=C(C=C(C([O-])=O)C(=C1)C(F)(F)F)C(F)(F)F)C1=C(C=C(C([O-])=O)C(=C1)C(F)(F)F)C(F)(F)F
C30H10F19Fe3O15
null
null
3,7,11-tris[4-carboxylato-2,5-bis(trifluoromethyl)phenyl]-5,9-dihydroxy-1-(λ²-fluoranidyl)-2λ³-oxa-4λ³-oxa-6λ³-oxa-8λ³-oxa-10λ³-oxa-12λ³,13λ¹-dioxa-1,5,9-triferratricyclo[7.3.1.0⁵,¹³]trideca-3,7,11-triene-1,1,1,5,5,5,9,9,9-nonakis(ylium)-2,6,10-triide-13,13-diuide
null
null
null
InChI=1S/C22H35N4O8P/c1-14(19(27)31-12-6-9-15-7-4-3-5-8-15)25-35(30)32-13-16-18(34-35)22(2,29)20(33-16)26-11-10-17(23)24-21(26)28/h10-11,14-16,18,20,29H,3-9,12-13H2,1-2H3,(H,25,30)(H2,23,24,28)/t14-,16+,18+,20+,22+,35?/m0/s1
AEVJLULNGPSNFA-ZSNLZBCWSA-N
[H][C@@]12CO[P](=O)(N[C@@H](C)C(=O)OCCCC3CCCCC3)O[C@@]1([H])[C@@](C)(O)[C@@H](O2)N1C=CC(N)=NC1=O
C22H35N4O8P
[H]C12COP(=O)(NC(C)C(=O)OCCCC3CCCCC3)OC1([H])C(C)(O)C(O2)N1C=CC(N)=NC1=O
3-cyclohexylpropyl (2S)-2-[[(4aR,6R,7R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
3-cyclohexylpropyl (2S)-2-{[(4aR,6R,7R,7aR)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-7-hydroxy-7-methyl-2-oxo-hexahydro-2λ⁵-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino}propanoate
{"alternativeParents":["CHEMONTID:0004314","CHEMONTID:0002203","CHEMONTID:0003869","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0002202","CHEMONTID:0001204","CHEMONTID:0003886","CHEMONTID:0001540","CHEMONTID:0001670","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:000414...
{"ep":1,"us":2}
null
InChI=1S/C11H12N4S/c1-15(2)8-13-11(16)14-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H,14,16)
AEVJTDQJAORAID-UHFFFAOYSA-N
CN(C)C=NC(=S)NC1=CC=CC(=C1)C#N
C11H12N4S
CN(C)C=NC(=S)NC1=CC=CC(=C1)C#N
1-(3-cyanophenyl)-3-(dimethylaminomethylidene)thiourea
1-(3-cyanophenyl)-3-[(dimethylamino)methylidene]thiourea
{"alternativeParents":["CHEMONTID:0003633","CHEMONTID:0000362","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0000004","CHEMONTID:0000117","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001530","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":...
{"ca":1,"cn":2,"ep":1,"jp":1,"tw":1,"us":2,"wo":1}
null
InChI=1S/C22H19Cl2N7/c23-17-4-2-15(12-18(17)24)19-14-28-21(29-19)16-3-5-20(27-13-16)30-8-10-31(11-9-30)22-25-6-1-7-26-22/h1-7,12-14H,8-11H2,(H,28,29)
AEVJVAAUFFMCOE-UHFFFAOYSA-N
C1CN(CCN1C2=NC=C(C=C2)C3=NC=C(N3)C4=CC(=C(C=C4)Cl)Cl)C5=NC=CC=N5
C22H19Cl2N7
C1CN(CCN1C2=NC=C(C=C2)C3=NC=C(N3)C4=CC(=C(C=C4)Cl)Cl)C5=NC=CC=N5
2-[4-[5-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]pyrimidine
2-(4-{5-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]pyridin-2-yl}piperazin-1-yl)pyrimidine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002327","CHEMONTID:0002564","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001976","...
{"us":2}
null
InChI=1S/C12H18ClNO2S.C8H13Cl2NO2.C7H12ClN5/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4;1-5-4-11(7(12)6(9)10)8(2,3)13-5;1-3-9-6-11-5(8)12-7(13-6)10-4-2/h7,9H,5-6H2,1-4H3;5-6H,4H2,1-3H3;3-4H2,1-2H3,(H2,9,10,11,12,13)
AEVKSLFSAYWBAQ-UHFFFAOYSA-N
CCNC1=NC(NCC)=NC(Cl)=N1.CC1CN(C(=O)C(Cl)Cl)C(C)(C)O1.COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C
C27H43Cl4N7O4S
null
null
2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethan-1-one; 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide; 6-chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C24H28.2C5H5.Zr/c1-19(2)23(21-13-7-5-8-14-21)17-11-12-18-24(20(3)4)22-15-9-6-10-16-22;2*1-2-4-5-3-1;/h5-10,13-16,19-20H,11-12H2,1-4H3;2*1-5H;/q-2;2*-1;+4
AEVTZJPVAUGTEE-UHFFFAOYSA-N
[CH-]12[Zr+4]3456789%10%11%12[CH-]%13[CH]3=[CH]4[CH]5=[CH]6%13.C3=CC=CC(C(=[C-]7CC[C-]8=C(C4=CC=CC=C4)C(C)C)C(C)C)=C3.[CH]19=[CH]%10[CH]%11=[CH]2%12 |c:4,8,11,13,26,28,36,t:24,40,44,(8.59,2.64,;8.5,10.12,;9.93,14.16,;7.25,14.16,;4.94,15.5,;8.59,17.61,;12.24,15.5,;,2.31,;,.77,;1.33,,;2.66,.77,;2.66,2.31,;3.89,3.01,;3.89...
C34H38Zr
null
null
2,5-bis(2-methyl-1-phenylpropylidene)spiro[1-zirconacyclopentane-1,1':3,1''-bis([1]zirconapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane)]-2',2'',4',4''-tetraene-1,1,1,1-tetrakis(ylium)-2,5,6',6''-tetrauide
null
null
null
InChI=1S/C53H31N5S/c1-2-10-41-32(8-1)9-7-12-42(41)53-57-51(39-22-19-35-28-37(21-18-36(35)29-39)45-13-5-6-27-54-45)56-52(58-53)40-23-25-46(55-31-40)38-20-16-33-15-17-34-24-26-48-50(49(34)44(33)30-38)43-11-3-4-14-47(43)59-48/h1-31H
AEVVQCRZPDITNL-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C=CC1=C2C2=CC(=CC=C2C=C1)C1=CC=C(C=N1)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC2=C(C=C1)C=C(C=C2)C1=CC=CC=N1
C53H31N5S
null
null
2-(naphthalen-1-yl)-4-[6-(pyridin-2-yl)naphthalen-2-yl]-6-(6-{9-thiapentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-19-yl}pyridin-3-yl)-1,3,5-triazine
null
null
null
InChI=1S/C97H159N25O32/c1-18-49(12)77(96(152)108-52(15)80(136)104-51(14)79(135)105-53(16)81(137)115-63(35-45(4)5)89(145)112-58(25-30-71(100)126)86(142)114-61(97(153)154)27-32-73(102)128)122-94(150)67(39-55-22-20-19-21-23-55)116-82(138)54(17)107-88(144)62(34-44(2)3)118-90(146)65(37-47(8)9)119-91(147)66(38-48(10)11)120-9...
AEVWCBYKDHNXIE-RIHLEIRYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[...
C97H159N25O32
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]acetamido}-3-hydroxypropanamido]-4-carboxybutanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-4-methylpentanam...
null
null
null
InChI=1S/C22H20F2O8/c1-27-15-4-9(5-16(28-2)20(15)29-3)17-10-6-13-14(32-22(23,24)31-13)7-11(10)19(25)12-8-30-21(26)18(12)17/h4-7,12,17-19,25H,8H2,1-3H3/t12-,17+,18+,19+/m0/s1/i19D
AEWCVNHOFJWFTF-LVPYILAXSA-N
[H][C@]12COC(=O)[C@@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OC(F)(F)O3)C=C1[C@]2([2H])O
C22H20F2O8
null
null
(10R,11S,15R,16R)-5,5-difluoro-16-hydroxy-10-(3,4,5-trimethoxyphenyl)(16-²H)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one
null
null
null
InChI=1S/C27H32N2O4S/c1-3-5-9-20-17-28-23(27(32)29(20)14-15-33-4-2)25(31)22-24(30)18-12-13-19(16-18)26(22)34-21-10-7-6-8-11-21/h6-8,10-11,17-19H,3-5,9,12-16H2,1-2H3
AEWFASLUPKHNHC-UHFFFAOYSA-N
CCCCC1=CN=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1CCOCC
C27H32N2O4S
null
null
6-butyl-1-(2-ethoxyethyl)-3-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C15H11F4N3O/c16-10-2-1-3-11(17)14(10)8(4-5-23)9(7-20)15-12(18)6-13(19)21-22-15/h1-3,6,8-9,23H,4-5H2/t8-,9-/m1/s1
AEWKIEXOCSLIFO-RKDXNWHRSA-N
OCC[C@H]([C@@H](C#N)C1=C(F)C=C(F)N=N1)C1=C(F)C=CC=C1F
C15H11F4N3O
null
null
(2R,3R)-3-(2,6-difluorophenyl)-2-(4,6-difluoropyridazin-3-yl)-5-hydroxypentanenitrile
null
null
null
InChI=1S/C9H7I2O2.C5H11.Cu.Li/c1-2-13-9(12)6-3-7(10)5-8(11)4-6;1-5(2,3)4;;/h3,5H,2H2,1H3;1H2,2-4H3;;/q2*-1;+1;-1
AEWKVXTXAYPUKM-UHFFFAOYSA-N
[Li-].CCOC1=[O][Cu+]([CH2-]C(C)(C)C)[C-]2=C(I)C=C(I)C=C12
C14H18CuI2LiO2
null
null
1-(2,2-dimethylpropan-1-uid-1-yl)-3-ethoxy-5,7-diiodo-1H-2λ³-cyclohexa[c]1λ³-oxa-2-cupracyclopentan-1-ylium-7a-uide lithiumuide
null
null
null
InChI=1S/C12H11N3O2/c1-8-13-7-10(11(14-8)12(16)17)15-9-5-3-2-4-6-9/h2-7,15H,1H3,(H,16,17)
AEWOXWHSICAACA-UHFFFAOYSA-N
CC1=NC=C(NC2=CC=CC=C2)C(=N1)C(O)=O
C12H11N3O2
null
null
2-methyl-5-(phenylamino)pyrimidine-4-carboxylic acid
null
null
null
InChI=1S/C10H14N2O2/c11-7(6-13)5-10(14)8-3-1-2-4-9(8)12/h1-4,7,13H,5-6,11-12H2
AEWQDRPCHQCJKY-UHFFFAOYSA-N
NC(CO)CC(=O)C1=C(N)C=CC=C1
C10H14N2O2
C1=CC=C(C(=C1)C(=O)CC(CO)N)N
3-amino-1-(2-aminophenyl)-4-hydroxybutan-1-one
3-amino-1-(2-aminophenyl)-4-hydroxybutan-1-one
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000284","CHEMONTID:0000280","CHEMONTID:0003890","CHEMONTID:0001897","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118",...
null
null
InChI=1S/C25H16O5/c26-19-10-12-25(29-21-8-1-4-17-5-2-9-22(30-25)23(17)21)18-6-3-7-20(24(18)19)28-15-16-11-13-27-14-16/h1-14H,15H2
AEWRQXSVGWKDPA-UHFFFAOYSA-N
C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5OCC6=COC=C6)OC3=CC=C2
C25H16O5
C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5OCC6=COC=C6)OC3=CC=C2
8'-(furan-3-ylmethoxy)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
5-[(furan-3-yl)methoxy]-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0⁵,¹³]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-4-one
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0004472","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C18H21ClN4O2/c1-25-17-7-10-22(13-17)23(18(24)14-4-8-20-9-5-14)11-6-16-3-2-15(19)12-21-16/h2-5,8-9,12,17H,6-7,10-11,13H2,1H3
AEWWICIFNRFAOO-UHFFFAOYSA-N
COC1CCN(C1)N(CCC1=CC=C(Cl)C=N1)C(=O)C1=CC=NC=C1
C18H21ClN4O2
null
null
N-[2-(5-chloropyridin-2-yl)ethyl]-N-(3-methoxypyrrolidin-1-yl)pyridine-4-carboxamide
null
null
null
InChI=1S/C30H36N4O7S/c1-22-18-23(26-4-2-3-5-27(26)31-22)20-41-24-6-8-25(9-7-24)42(38,39)21-30(19-28(35)32-37)10-12-33(13-11-30)29(36)34-14-16-40-17-15-34/h2-9,18,37H,10-17,19-21H2,1H3,(H,32,35)
AEWXCOMIGURMNL-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(C=C2)[S](=O)(=O)CC2(CC(=O)NO)CCN(CC2)C(=O)N2CCOCC2)=C1
C30H36N4O7S
CC1=NC2=C(C=CC=C2)C(COC2=CC=C(C=C2)S(=O)(=O)CC2(CC(=O)NO)CCN(CC2)C(=O)N2CCOCC2)=C1
null
N-hydroxy-2-[4-({4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonyl}methyl)-1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
null
null
null
InChI=1S/C21H31N3O4/c1-3-10-23-13-17(20(25)22-27)18(14-23)21(26)24-11-8-15(9-12-24)16-6-4-5-7-19(16)28-2/h4-7,15,17-18,27H,3,8-14H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
AEWZMHSIFUEQLS-ROUUACIJSA-N
CCCN1C[C@@H]([C@H](C1)C(=O)N1CCC(CC1)C1=C(OC)C=CC=C1)C(=O)NO
C21H31N3O4
null
null
(3R,4R)-N-hydroxy-4-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-1-propylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C19H13BrClF3N6O2/c1-28-19(31)30(27-26-28)14-4-2-3-12(20)11(14)8-32-15-6-5-10(7-13(15)22)29-9-25-17(21)16(29)18(23)24/h2-7,9,18H,8H2,1H3
AEWZOKNNRFKIDA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)N2C=NC(Cl)=C2C(F)F)C(Br)=CC=C1
C19H13BrClF3N6O2
null
null
1-[3-bromo-2-({4-[4-chloro-5-(difluoromethyl)-1H-imidazol-1-yl]-2-fluorophenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/4C4H6N2.2ClH.Pt/c4*1-6-3-2-5-4-6;;;/h4*2-3,5H,1H3;2*1H;/q4*-2;;;+10/p-2
AEXBMFLPAGXCRR-UHFFFAOYSA-L
CN1C=CN[C--]1=[Pt+10](=[C--]1NC=CN1C)(=[C--]1NC=CN1C)=[C--]1NC=CN1C.[Cl-].[Cl-]
C16H24Cl2N8Pt
null
null
tetrakis(1-methyl-2,3-dihydro-1H-imidazole-2,2-diuid-2-ylidene)platinumdecakis(ylium) dichloride
null
null
null
InChI=1S/C15H12Br2N4OS/c16-11-4-8-23-14(11)15(22)18-5-3-10-1-2-13(12(17)9-10)21-7-6-19-20-21/h1-2,4,6-9H,3,5H2,(H,18,22)
AEXJLHXFLSSYII-UHFFFAOYSA-N
BrC1=C(SC=C1)C(=O)NCCC1=CC(Br)=C(C=C1)N1C=CN=N1
C15H12Br2N4OS
null
null
3-bromo-N-{2-[3-bromo-4-(1H-1,2,3-triazol-1-yl)phenyl]ethyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C19H22N4O2S/c1-13(2)26(24,25)23-18-12-15(8-9-17(18)22-19(23)21)16(10-11-20)14-6-4-3-5-7-14/h3-10,12-13H,11,20H2,1-2H3,(H2,21,22)/b16-10+
AEXLFDMWPJBFLB-MHWRWJLKSA-N
CC(C)[S](=O)(=O)N1C(N)=NC2=CC=C(C=C12)C(=C\CN)\C1=CC=CC=C1
C19H22N4O2S
CC(C)S(=O)(=O)N1C(N)=NC2=CC=C(C=C12)C(=CCN)C1=CC=CC=C1
null
6-[(1E)-3-amino-1-phenylprop-1-en-1-yl]-1-(propane-2-sulfonyl)-1H-1,3-benzodiazol-2-amine
null
null
null
InChI=1S/C15H11BrN6OS/c1-24-15-13(20-11-3-2-9(17)6-21(11)15)22-7-19-12-10(14(22)23)4-8(16)5-18-12/h2-7H,17H2,1H3
AEXLGZLKIQOPCT-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(N)=CN12)N1C=NC2=NC=C(Br)C=C2C1=O
C15H11BrN6OS
null
null
3-[6-amino-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-6-bromo-3H,4H-pyrido[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C21H17ClN4/c1-12-10-18(24-11-13(12)2)21-25-19(14-6-8-15(23)9-7-14)16-4-3-5-17(22)20(16)26-21/h3-11H,23H2,1-2H3
AEXNESLAAJTVHA-UHFFFAOYSA-N
CC1=C(C)C=C(N=C1)C1=NC2=C(C=CC=C2Cl)C(=N1)C1=CC=C(N)C=C1
C21H17ClN4
null
null
4-[8-chloro-2-(4,5-dimethylpyridin-2-yl)quinazolin-4-yl]aniline
null
null
null
InChI=1S/C24H27N3O2S/c1-5-29-21-9-7-6-8-17(21)23-18-14-16(28-3)10-11-19(18)26-24(27-23)20-12-15(2)13-22(25-20)30-4/h6-9,12-13,16H,5,10-11,14H2,1-4H3
AEXRQFKKBHAKOA-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C1=C2CC(CCC2=NC(=N1)C1=CC(C)=CC(SC)=N1)OC
C24H27N3O2S
null
null
4-(2-ethoxyphenyl)-6-methoxy-2-[4-methyl-6-(methylsulfanyl)pyridin-2-yl]-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C19H15N7O/c1-10-8-16(25-24-10)22-17-13-4-2-3-5-15(13)26-18(27)12-7-6-11(20)9-14(12)21-19(26)23-17/h2-9H,20H2,1H3,(H2,21,22,23,24,25)
AEXWWGYBXSBBBX-UHFFFAOYSA-N
CC1=CC(=NN1)NC2=NC3=NC4=C(C=CC(=C4)N)C(=O)N3C5=CC=CC=C52
C19H15N7O
CC1=CC(=NN1)NC2=NC3=NC4=C(C=CC(=C4)N)C(=O)N3C5=CC=CC=C52
9-amino-5-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolino[2,1-b]quinazolin-12-one
3-amino-7-[(5-methyl-1H-pyrazol-3-yl)amino]-13H-5,6,12a-triazatetraphen-13-one
{"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004...
{"us":1}
null
InChI=1S/C83H113N19O26/c1-5-6-7-8-9-10-11-26-64(106)94-55(30-46-37-89-53-24-17-14-20-49(46)53)77(121)97-56(32-63(86)105)78(122)99-59(35-70(115)116)79(123)102-72-44(4)128-83(127)60(31-62(104)50-21-12-15-22-51(50)85)100-82(126)71(42(2)28-67(109)110)101-80(124)61(41-103)95-66(108)39-90-74(118)57(33-68(111)112)96-73(117)43...
AEXYPFYQTOULPN-NRIIJWRISA-N
[H][C@]1(NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNCC(N)CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CCCCCCCCC)[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC1=O)[C@H](C)CC(O)=O
C83H113N19O26
null
null
(3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-{[2-amino-3-(1H-indol-3-yl)propyl]amino}propyl)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]car...
null
null
null
InChI=1S/C47H79N9O14/c1-11-25(7)35(43(65)50-32(47(69)70)19-24(5)6)53-44(66)36(26(8)12-2)54-46(68)38(28(10)60)56-42(64)34(22-58)51-40(62)31(20-29-16-14-13-15-17-29)49-41(63)33(21-57)52-45(67)37(27(9)59)55-39(61)30(48)18-23(3)4/h13-17,23-28,30-38,57-60H,11-12,18-22,48H2,1-10H3,(H,49,63)(H,50,65)(H,51,62)(H,52,67)(H,53,66...
AEYBVXUJLSPRML-OGBTWUJPSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
C47H79N9O14
null
null
(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C9H9Br3.3CO.Cr/c10-4-7-1-8(5-11)3-9(2-7)6-12;3*1-2;/h1-3H,4-6H2;;;;
AEYDMBPKLKOLBY-UHFFFAOYSA-N
[Cr]12345(C#[O])(C#[O])(C#[O])[CH]6=[C]1(CBr)[CH]2=[C]3(CBr)[CH]4=[C]56CBr
C12H9Br3CrO3
[Cr]12345(C#[O])(C#[O])(C#[O])[CH]6=[C]1(CBr)[CH]2=[C]3(CBr)[CH]4=[C]56CBr
null
2,4,6-tris(bromomethyl)-1,1,1-tris(hydroxymethyl)-1-chromahexacyclo[3.2.0.0¹,³.0¹,⁴.0¹,⁶.0²,⁷]hepta-2,4,6-triene
null
null
null
InChI=1S/C18H20FN7O3S2/c1-5-30-17(21-20-16(28-4)14-9-15(19)22-31-14)29-10-12-11(2)7-6-8-13(12)26-18(27)25(3)23-24-26/h6-9H,5,10H2,1-4H3
AEYICIKBNYFZHC-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC)C1=CC(F)=NS1
C18H20FN7O3S2
null
null
1-(2-{[(ethylsulfanyl)({[(3-fluoro-1,2-thiazol-5-yl)(methoxy)methylidene]amino}imino)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C138H78B4Cl8N16O5/c143-105-67-113-117(71-109(105)147)159-123(81-157-113)103(77-153)135-127-125(129(83-31-11-1-12-32-83)163(135)139(159,89-35-15-3-16-36-89)90-37-17-4-18-38-90)133-101(75-151)121-79-155-115-69-107(145)111(149)73-119(115)161(121)141(93-43-23-7-24-44-93,94-45-25-8-26-46-94)165(133)131(127)85-51-59...
AEYIPVHRGGMFSZ-UHFFFAOYSA-N
ClC1=CC2=NC=C3[C-](C#N)C4=[N](C(=C5C6=[N](C(=C45)C4=CC=C(OC(=O)C5=CC=C(OC7=CC=C(C=C7)C(=O)OC7=CC=C(C=C7)C7=C8C9=[N](C(=C8C8=[N]7[B+3]([C-]7=CC=CC=C7)([C-]7=CC=CC=C7)[N]7=C%10C=C(Cl)C(Cl)=CC%10=NC=C7[C-]8C#N)C7=CC=CC=C7)[B+3]([C-]7=CC=CC=C7)([C-]7=CC=CC=C7)[N]7=C8C=C(Cl)C(Cl)=CC8=NC=C7[C-]9C#N)C=C5)C=C4)[B+3]([C-]4=CC=C...
C138H78B4Cl8N16O5
null
null
null
null
null
null
InChI=1S/C31H36Cl2N4O8S/c1-9-37(20-14-18(32)13-19(15-20)34-17(2)3)30(40)44-28(27(39)45-31(4,5)6)43-26(38)25-21(33)11-10-12-22(25)46-29-35-23(41-7)16-24(36-29)42-8/h10-17,28,34H,9H2,1-8H3
AEYJVEWMBMBYEL-UHFFFAOYSA-N
CCN(C(=O)OC(OC(=O)C1=C(SC2=NC(OC)=CC(OC)=N2)C=CC=C1Cl)C(=O)OC(C)(C)C)C1=CC(NC(C)C)=CC(Cl)=C1
C31H36Cl2N4O8S
null
null
tert-butyl 2-[({3-chloro-5-[(propan-2-yl)amino]phenyl}(ethyl)carbamoyl)oxy]-2-{2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoyloxy}acetate
null
null
null
InChI=1S/C34H36N2O12S2.2Na/c1-23(37)35-31-15-5-25(21-33(31)47-19-3-17-45-27-7-11-29(12-8-27)49(39,40)41)26-6-16-32(36-24(2)38)34(22-26)48-20-4-18-46-28-9-13-30(14-10-28)50(42,43)44;;/h5-16,21-22H,3-4,17-20H2,1-2H3,(H,35,37)(H,36,38)(H,39,40,41)(H,42,43,44);;
AEZBJBKLLYSYFG-UHFFFAOYSA-N
CC(=O)NC1=C(OCCCOC2=CC=C(C=C2)[S](O)(=O)=O)C=C(C=C1)C1=CC(OCCCOC2=CC=C(C=C2)[S](O)(=O)=O)=C(NC(C)=O)C=C1.[Na].[Na]
C34H36N2Na2O12S2
null
null
4-[3-({4,4'-diacetamido-3'-[3-(4-sulfophenoxy)propoxy]-[1,1'-biphenyl]-3-yl}oxy)propoxy]benzene-1-sulfonic acid disodium
null
null
null
InChI=1S/C30H28BrClN2O4/c1-19-13-22(32)14-24(31)27(19)28-29(38-17-21-9-5-3-6-10-21)25-16-33(20(2)15-34(25)30(28)36)26(35)18-37-23-11-7-4-8-12-23/h3-14,20,25H,15-18H2,1-2H3
AEZBLIXEVYPVTA-UHFFFAOYSA-N
CC1CN2C(CN1C(=O)COC1=CC=CC=C1)C(OCC1=CC=CC=C1)=C(C2=O)C1=C(Br)C=C(Cl)C=C1C
C30H28BrClN2O4
null
null
8-(benzyloxy)-7-(2-bromo-4-chloro-6-methylphenyl)-3-methyl-2-(2-phenoxyacetyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C22H29N3O3.ClH/c1-14(2)13-18(21(27)24-17-12-8-7-9-15(17)3)25-22(28)20(26)19(23)16-10-5-4-6-11-16;/h4-12,14,18-20,26H,13,23H2,1-3H3,(H,24,27)(H,25,28);1H/t18-,19-,20+;/m0./s1
AEZIQCQNOQBFDQ-WFBUOHSLSA-N
CC1=CC=CC=C1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C2=CC=CC=C2)N)O.Cl
C22H30ClN3O3
CC1=CC=CC=C1NC(=O)C(CC(C)C)NC(=O)C(C(C2=CC=CC=C2)N)O.Cl
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]amino]-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
(2S)-2-[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanamido]-4-methyl-N-(2-methylphenyl)pentanamide hydrochloride
null
null
null
InChI=1S/C24H31F4N3O2/c1-30(2)12-5-6-13-33-24(27,28)22-21-15-8-3-4-11-18(15)31(14-19(25)26)23(32)16-9-7-10-17(29-22)20(16)21/h7,9-10,15,18-19,29H,3-6,8,11-14H2,1-2H3
AEZMGDJFFLKFML-UHFFFAOYSA-N
CN(C)CCCCOC(F)(F)C1=C2C3CCCCC3N(CC(F)F)C(=O)C3=C2C(N1)=CC=C3
C24H31F4N3O2
null
null
8-(2,2-difluoroethyl)-16-{[4-(dimethylamino)butoxy]difluoromethyl}-8,15-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-1(16),10(17),11,13-tetraen-9-one
null
null
null
InChI=1S/C62H46N4/c1-5-17-42(18-6-1)45-23-15-24-46(35-45)50-36-51(48-29-31-55-54-30-28-47(49-25-16-34-63-41-49)39-57(54)62(58(55)40-48)32-13-4-14-33-62)38-52(37-50)60-64-59(44-21-9-3-10-22-44)65-61(66-60)56-27-12-11-26-53(56)43-19-7-2-8-20-43/h1-3,5-12,15-31,34-41H,4,13-14,32-33H2
AEZUCYAPUWNDQJ-UHFFFAOYSA-N
C1CCC2(CC1)C1=CC(=CC=C1C1=CC=C(C=C21)C1=CC(=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)C1=NC(=NC(=N1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CN=CC=C1
C62H46N4
null
null
2-{[1,1'-biphenyl]-2-yl}-4-(3-{[1,1'-biphenyl]-3-yl}-5-[7'-(pyridin-3-yl)spiro[cyclohexane-1,9'-fluoren]-2'-yl]phenyl)-6-phenyl-1,3,5-triazine
null
null
null
InChI=1S/C27H27F5N6O3/c1-6-40-24-15(3)33-16(4)37(24)22-11-19(27(30,31)32)23(10-14(22)2)41-13-18-17(20-12-26(20,28)29)8-7-9-21(18)38-25(39)36(5)34-35-38/h7-11,20H,6,12-13H2,1-5H3
AEZVMJGTZNPPBB-UHFFFAOYSA-N
CCOC1=C(C)N=C(C)N1C1=CC(=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1C)C(F)(F)F
C27H27F5N6O3
null
null
1-[3-(2,2-difluorocyclopropyl)-2-{[4-(5-ethoxy-2,4-dimethyl-1H-imidazol-1-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H23NO4/c1-16(2,3)14(13(18)12-10-21-15(19)17-12)20-9-11-7-5-4-6-8-11/h4-8,12-14,18H,9-10H2,1-3H3,(H,17,19)/t12-,13-,14-/m0/s1
AEZVNYWCVWZNRV-IGYFNUTDSA-N
[H][C@]1(COC(=O)N1)[C@H](O)[C@H](OCC1=CC=CC=C1)C(C)(C)C
C16H23NO4
null
null
(4S)-4-[(1S,2R)-2-(benzyloxy)-1-hydroxy-3,3-dimethylbutyl]-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C36H44N4O2/c1-23(2)22-42-32-13-12-28(21-33(32)41-7)14-15-37-16-17-38-30-20-27(6)39-36-34(30)29-10-8-9-11-31(29)40(36)35-25(4)18-24(3)19-26(35)5/h8-13,18-21,23,37H,14-17,22H2,1-7H3,(H,38,39)
AEZYLNPPODABTJ-UHFFFAOYSA-N
COC1=C(OCC(C)C)C=CC(CCNCCNC2=C3C(=NC(C)=C2)N(C2=CC=CC=C32)C2=C(C)C=C(C)C=C2C)=C1
C36H44N4O2
null
null
N-[2-({2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl}amino)ethyl]-2-methyl-9-(2,4,6-trimethylphenyl)-9H-pyrido[2,3-b]indol-4-amine
null
null
null
InChI=1S/C14H22N2/c1-12-5-4-6-14(11-12)16-9-7-13(8-10-16)15(2)3/h4-6,11,13H,7-10H2,1-3H3
AFAAJIVQYFKUAI-UHFFFAOYSA-N
CC1=CC(=CC=C1)N2CCC(CC2)N(C)C
C14H22N2
CC1=CC(=CC=C1)N2CCC(CC2)N(C)C
N,N-dimethyl-1-(3-methylphenyl)piperidin-4-amine
N,N-dimethyl-1-(3-methylphenyl)piperidin-4-amine
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0002357","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000303","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass...
{"wo":1}
null
InChI=1S/C36H38N4O11/c1-6-46-31-20-28(39-40-29-18-26(37-21(5)41)24-12-10-11-13-25(24)34(29)43)32(47-7-2)19-27(31)38-33(42)17-22-16-23(50-35(44)48-8-3)14-15-30(22)51-36(45)49-9-4/h10-16,18-20,43H,6-9,17H2,1-5H3,(H,37,41)(H,38,42)
AFACTHITSQTVOO-UHFFFAOYSA-N
CCOC(=O)OC1=CC(CC(=O)NC2=CC(OCC)=C(C=C2OCC)N=NC2=C(O)C3=C(C=CC=C3)C(NC(C)=O)=C2)=C(OC(=O)OCC)C=C1
C36H38N4O11
CCOC(=O)OC1=CC(CC(=O)NC2=CC(OCC)=C(C=C2OCC)N=NC2=C(O)C3=C(C=CC=C3)C(NC(C)=O)=C2)=C(OC(=O)OCC)C=C1
null
2-[({4-[2-(4-acetamido-1-hydroxynaphthalen-2-yl)diazen-1-yl]-2,5-diethoxyphenyl}carbamoyl)methyl]-4-[(ethoxycarbonyl)oxy]phenyl ethyl carbonate
null
null
null
InChI=1S/C12H5FIN5O4/c13-9-2-1-8(11(17-9)10-7(14)5-22-18-10)23-12-15-3-6(4-16-12)19(20)21/h1-5H
AFAFJLGEMHFHJO-UHFFFAOYSA-N
FC1=NC(C2=NOC=C2I)=C(OC2=NC=C(C=N2)[N](=O)=O)C=C1
C12H5FIN5O4
null
null
2-{[6-fluoro-2-(4-iodo-1,2-oxazol-3-yl)pyridin-3-yl]oxy}-5-nitropyrimidine
null
null
null
InChI=1S/C24H20F3N3O2S.ClH/c1-31-17-8-3-14(4-9-17)21-22(15-5-10-18(32-2)11-6-15)30-23(29-21)33-20-12-7-16(13-19(20)28)24(25,26)27;/h3-13H,28H2,1-2H3,(H,29,30);1H
AFAFYENMBIEBFS-UHFFFAOYSA-N
Cl.COC1=CC=C(C=C1)C1=C(N=C(N1)SC1=C(N)C=C(C=C1)C(F)(F)F)C1=CC=C(OC)C=C1
C24H21ClF3N3O2S
COC1=CC=C(C=C1)C2=C(N=C(N2)SC3=C(C=C(C=C3)C(F)(F)F)N)C4=CC=C(C=C4)OC.Cl
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-5-(trifluoromethyl)aniline;hydrochloride
2-{[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl}-5-(trifluoromethyl)aniline hydrochloride
{"alternativeparents":["CHEMONTID:0003864","CHEMONTID:0004551","CHEMONTID:0002631","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0002359","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003260","CHEMONTID:0004150","CHEMONTID:0003921","CHEMONTID:000102...
{"ca":1,"us":2}
null
InChI=1S/C24H21ClF3N3OS/c1-16(18-8-10-19(25)11-9-18)33-23(31(2)15-17-6-4-3-5-7-17)30-22(32)20-14-29-13-12-21(20)24(26,27)28/h3-14,16H,15H2,1-2H3
AFAQDZBGEMZEQW-UHFFFAOYSA-N
CC(SC(=NC(=O)C1=CN=CC=C1C(F)(F)F)N(C)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1
C24H21ClF3N3OS
null
null
N-{[benzyl(methyl)amino]({[1-(4-chlorophenyl)ethyl]sulfanyl})methylidene}-4-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C28H20N6O13S3/c1-2-48(40,41)18-9-10-21(35)20(13-18)30-31-23-22(50(45,46)47)11-14-3-6-16(12-19(14)26(23)36)34-27(37)24(25(33-34)28(38)39)32-29-15-4-7-17(8-5-15)49(42,43)44/h2-13,24,35-36H,1H2,(H,38,39)(H,42,43,44)(H,45,46,47)
AFAREIGJYPVKKX-UHFFFAOYSA-N
OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)[S](O)(=O)=O)C1=CC2=C(C=C1)C=C(C(N=NC1=CC(=CC=C1O)[S](=O)(=O)C=C)=C2O)[S](O)(=O)=O
C28H20N6O13S3
OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S(O)(=O)=O)C1=CC2=C(C=C1)C=C(C(N=NC1=CC(=CC=C1O)S(=O)(=O)C=C)=C2O)S(O)(=O)=O
null
1-(7-{2-[5-(ethenesulfonyl)-2-hydroxyphenyl]diazen-1-yl}-8-hydroxy-6-sulfonaphthalen-2-yl)-5-oxo-4-[2-(4-sulfophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid
null
null
null
InChI=1S/C48H48N2/c1-29-17-30(2)22-39(21-29)43-13-11-14-44(40-23-31(3)18-32(4)24-40)47(43)49-37(9)38(10)50-48-45(41-25-33(5)19-34(6)26-41)15-12-16-46(48)42-27-35(7)20-36(8)28-42/h11-28H,1-10H3
AFARMAKHJAMLGA-UHFFFAOYSA-N
CC(=NC1=C(C=CC=C1C1=CC(C)=CC(C)=C1)C1=CC(C)=CC(C)=C1)C(C)=NC1=C(C=CC=C1C1=CC(C)=CC(C)=C1)C1=CC(C)=CC(C)=C1
C48H48N2
CC1=CC(=CC(=C1)C2=C(C(=CC=C2)C3=CC(=CC(=C3)C)C)N=C(C)C(=NC4=C(C=CC=C4C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)C)C
2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine
N2,N3-bis[3-(3,5-dimethylphenyl)-3',5'-dimethyl-[1,1'-biphenyl]-2-yl]butane-2,3-diimine
null
null
null
InChI=1S/C14H4ClF8NO/c15-6-3-24-4-9(18)10(6)12(13(19)20)11-7(16)1-5(2-8(11)17)25-14(21,22)23/h1-4H
AFAUOQBJSPGQKE-UHFFFAOYSA-N
FC(F)=C(C1=C(F)C=C(OC(F)(F)F)C=C1F)C1=C(F)C=NC=C1Cl
C14H4ClF8NO
null
null
3-chloro-4-{1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethenyl}-5-fluoropyridine
null
null
null
InChI=1S/C42H38S2/c1-41(2,3)31-21-17-29(18-22-31)37-38(30-19-23-32(24-20-30)42(4,5)6)40-34(26-36(44-40)28-15-11-8-12-16-28)33-25-35(43-39(33)37)27-13-9-7-10-14-27/h7-26H,1-6H3
AFAVEIOXIHTQBS-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=C(C2=C(C=C(S2)C2=CC=CC=C2)C2=C1SC(=C2)C1=CC=CC=C1)C1=CC=C(C=C1)C(C)(C)C
C42H38S2
null
null
7,8-bis(4-tert-butylphenyl)-4,11-diphenyl-5,10-dithiatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),3,7,11-pentaene
null
null
null
InChI=1S/C20H21N9O2/c1-12(19(30)22-5-7-27(2)3)29-18-15(25-20(29)31)11-23-17(26-18)14-10-24-28-6-4-13(9-21)8-16(14)28/h4,6,8,10-12H,5,7H2,1-3H3,(H,22,30)(H,25,31)/t12-/m1/s1
AFBAFJWYIRBMLQ-GFCCVEGCSA-N
C[C@H](C(=O)NCCN(C)C)N1C2=NC(=NC=C2NC1=O)C3=C4C=C(C=CN4N=C3)C#N
C20H21N9O2
CC(C(=O)NCCN(C)C)N1C2=NC(=NC=C2NC1=O)C3=C4C=C(C=CN4N=C3)C#N
(2R)-2-[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]-N-[2-(dimethylamino)ethyl]propanamide
(2R)-2-(2-{5-cyanopyrazolo[1,5-a]pyridin-3-yl}-8-oxo-8,9-dihydro-7H-purin-9-yl)-N-[2-(dimethylamino)ethyl]propanamide
{"alternativeParents":["CHEMONTID:0000304","CHEMONTID:0000075","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"jp":1,"us":4,"wo":1}
null
InChI=1S/C25H27N5O2/c1-32-23-13-19(8-12-27-23)25(9-2-10-25)11-7-24(31)29-16-20-4-5-21(17-29)30(20)22-6-3-18(14-26)15-28-22/h3,6-8,11-13,15,20-21H,2,4-5,9-10,16-17H2,1H3/b11-7+
AFBAQKXFSDZPHM-YRNVUSSQSA-N
COC1=NC=CC(=C1)C2(CCC2)/C=C/C(=O)N3CC4CCC(C3)N4C5=NC=C(C=C5)C#N
C25H27N5O2
COC1=NC=CC(=C1)C2(CCC2)C=CC(=O)N3CC4CCC(C3)N4C5=NC=C(C=C5)C#N
6-[3-[(E)-3-[1-(2-methoxypyridin-4-yl)cyclobutyl]prop-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
6-{3-[(2E)-3-[1-(2-methoxypyridin-4-yl)cyclobutyl]prop-2-enoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl}pyridine-3-carbonitrile
null
null
null
InChI=1S/C9H7NOS2/c11-10-9-8(6-12-13-9)7-4-2-1-3-5-7/h1-6,11H
AFBDSBPVNSFJIO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CSSC2=NO
C9H7NOS2
C1=CC=C(C=C1)C2=CSSC2=NO
N-(4-phenyldithiol-3-ylidene)hydroxylamine
N-(4-phenyl-3H-1,2-dithiol-3-ylidene)hydroxylamine
null
null
null
InChI=1S/C24H22FN7O5S/c1-27-38(35,36)21-6-4-3-5-19(21)15-11-28-24(29-12-15)30-23(34)20-10-17(13-37-2)31-32(20)18-8-14(22(26)33)7-16(25)9-18/h3-12,27H,13H2,1-2H3,(H2,26,33)(H,28,29,30,34)
AFBFLCRPLIATGK-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CN=C(NC(=O)C2=CC(COC)=NN2C2=CC(=CC(F)=C2)C(N)=O)N=C1
C24H22FN7O5S
CNS(=O)(=O)C1=C(C=CC=C1)C1=CN=C(NC(=O)C2=CC(COC)=NN2C2=CC(=CC(F)=C2)C(N)=O)N=C1
null
1-(3-carbamoyl-5-fluorophenyl)-3-(methoxymethyl)-N-{5-[2-(methylsulfamoyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C14H20/c1-2-10-4-3-9(1)13(10)14-11-5-6-12(14)8-7-11/h9-12H,1-8H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D,10D,11D,12D
AFBGSOHTRROVJY-ZJEBBHROSA-N
[2H]C1([2H])C([2H])([2H])C2([2H])C(=C3C4([2H])C([2H])([2H])C([2H])([2H])C3([2H])C([2H])([2H])C4([2H])[2H])C1([2H])C([2H])([2H])C2([2H])[2H]
C14H20
null
null
7-[(1,2,2,3,3,4,5,5,6,6-²H₁₀)bicyclo[2.2.1]heptan-7-ylidene](²H₁₀)bicyclo[2.2.1]heptane
null
null
null
InChI=1S/C17H14BrClN2O4S/c1-4-21-16(22)13(14(8(2)20-21)25-17(23)24-3)12-10-6-5-9(18)7-11(10)26-15(12)19/h5-7H,4H2,1-3H3
AFBKSQBUCVOWBE-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)OC)=C(C2=C(Cl)SC3=CC(Br)=CC=C23)C1=O
C17H14BrClN2O4S
null
null
5-(6-bromo-2-chloro-1-benzothiophen-3-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C20H22N4O4S/c1-12(18(25)23-27)24(2)19(26)20(8-9-20)16-6-7-17(29-16)28-11-14-13(10-21)4-3-5-15(14)22/h3-7,12,27H,8-9,11,22H2,1-2H3,(H,23,25)/t12-/m1/s1
AFBOOABVFOFUKB-GFCCVEGCSA-N
C[C@@H](N(C)C(=O)C1(CC1)C1=CC=C(OCC2=C(C=CC=C2N)C#N)S1)C(=O)NO
C20H22N4O4S
CC(N(C)C(=O)C1(CC1)C1=CC=C(OCC2=C(C=CC=C2N)C#N)S1)C(=O)NO
null
(2R)-2-[1-(1-{5-[(2-amino-6-cyanophenyl)methoxy]thiophen-2-yl}cyclopropyl)-N-methylformamido]-N-hydroxypropanamide
null
null
null
InChI=1S/C28H34FN3/c1-28(2,23-11-8-18-30-20-23)27(31-32(3)24-15-16-24)25-17-14-22(19-26(25)29)13-12-21-9-6-4-5-7-10-21/h8,11,14,17-21,24H,4-7,9-10,15-16H2,1-3H3
AFBSCJOAVKNSNR-UHFFFAOYSA-N
CN(N=C(C1=C(F)C=C(C=C1)C#CC1CCCCCC1)C(C)(C)C1=CN=CC=C1)C1CC1
C28H34FN3
null
null
3-{1-[4-(2-cycloheptylethynyl)-2-fluorophenyl]-1-(2-cyclopropyl-2-methylhydrazin-1-ylidene)-2-methylpropan-2-yl}pyridine
null
null
null
InChI=1S/C24H21Cl2N3O5/c1-32-24(31)20-12-29-11-19(23(20)26)18(10-28)17(14-4-5-21(25)15(7-14)9-27)8-22(30)34-13-16-3-2-6-33-16/h4-5,7,11-12,16-18H,2-3,6,8,13H2,1H3/t16?,17-,18-/m1/s1
AFBYBEQCCXGQHW-JGXLCRFRSA-N
COC(=O)C1=C(Cl)C(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC(C#N)=C(Cl)C=C1
C24H21Cl2N3O5
null
null
methyl 4-chloro-5-[(1R,2S)-2-(4-chloro-3-cyanophenyl)-1-cyano-4-oxo-4-[(oxolan-2-yl)methoxy]butyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C20H29NO2/c1-16-8-5-6-13-21(16)20(22)18-11-7-12-19(14-18)23-15-17-9-3-2-4-10-17/h7,11-12,14,16-17H,2-6,8-10,13,15H2,1H3
AFBZOJPDEWYWQN-UHFFFAOYSA-N
CC1CCCCN1C(=O)C1=CC(OCC2CCCCC2)=CC=C1
C20H29NO2
CC1CCCCN1C(=O)C2=CC(=CC=C2)OCC3CCCCC3
[3-(cyclohexylmethoxy)phenyl]-(2-methylpiperidin-1-yl)methanone
1-[3-(cyclohexylmethoxy)benzoyl]-2-methylpiperidine
{"alternativeparents":["CHEMONTID:0002621","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004110","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C12H18N2O4/c1-3-17-11(15)13-14(12(16)18-4-2)10-8-6-5-7-9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,13,15)
AFBZRTXINGPLEI-UHFFFAOYSA-N
CCOC(=O)NN(C(=O)OCC)C1=CCC=CC1
C12H18N2O4
null
null
N-(cyclohexa-1,4-dien-1-yl)-N'-(ethoxycarbonyl)ethoxycarbohydrazide
null
null
null
InChI=1S/C24H23NO2/c26-22-12-17-8-9-21-24(20(17)13-23(22)27)19-11-16(6-7-18(19)14-25-21)10-15-4-2-1-3-5-15/h1-7,11-13,21,24-27H,8-10,14H2/t21-,24-/m1/s1
AFCCGZWRBMZYJB-DCJNBRHWSA-N
[H][C@@]12CCC3=CC(O)=C(O)C=C3[C@@]1([H])C1=CC(CC3=CC=CC=C3)=CC=C1CN2
C24H23NO2
[H]C12CCC3=CC(O)=C(O)C=C3C1([H])C1=CC(CC3=CC=CC=C3)=CC=C1CN2
(6aR,12bS)-2-benzyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
(6aR,12bS)-2-benzyl-5H,6H,6aH,7H,8H,12bH-benzo[a]phenanthridine-10,11-diol
null
null
null
InChI=1S/C23H21N5/c1-4-17-11-19(18-7-5-16(13-24)6-8-18)9-10-21(17)28(3)23-12-22-20(14-25-23)26-15-27(22)2/h5-12,14-15H,4H2,1-3H3
AFCDNMASMZOJQE-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C2=CC=C(C=C2)C#N)N(C)C3=NC=C4C(=C3)N(C=N4)C
C23H21N5
CCC1=C(C=CC(=C1)C2=CC=C(C=C2)C#N)N(C)C3=NC=C4C(=C3)N(C=N4)C
4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]benzonitrile
3'-ethyl-4'-[methyl({1-methyl-1H-imidazo[4,5-c]pyridin-6-yl})amino]-[1,1'-biphenyl]-4-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003902","CHEMONTID:0003590","CHEMONTID:0001530","CHEMONTID:0000284","CHEMONTID:0000283","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Biphenylcarbonitrile","Alkyldiarylam...
{"tw":1,"wo":1,"us":1}
null
InChI=1S/C22H31ClN2O6/c1-6-19(26)25(3)10-9-22(2)13-30-21(31-14-22)15-7-8-17(23)16(11-15)12-18(24-29-5)20(27)28-4/h7-8,11,21H,6,9-10,12-14H2,1-5H3/b24-18+
AFCFLJUJDGVNCP-HKOYGPOVSA-N
CCC(=O)N(C)CCC1(C)COC(OC1)C1=CC(C\C(=N/OC)C(=O)OC)=C(Cl)C=C1
C22H31ClN2O6
null
null
methyl (2E)-3-(2-chloro-5-{5-methyl-5-[2-(N-methylpropanamido)ethyl]-1,3-dioxan-2-yl}phenyl)-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C26H29N3OS2/c1-18-9-7-8-12-21(18)15-24(31)29-14-13-22(16-29)25-27-23(17-32-25)28(3)26(30)19(2)20-10-5-4-6-11-20/h4-12,17,19,22H,13-16H2,1-3H3
AFCONSQBONFLDQ-UHFFFAOYSA-N
CC(C(=O)N(C)C1=CSC(=N1)C1CCN(C1)C(=S)CC1=C(C)C=CC=C1)C1=CC=CC=C1
C26H29N3OS2
null
null
N-methyl-N-(2-{1-[2-(2-methylphenyl)ethanethioyl]pyrrolidin-3-yl}-1,3-thiazol-4-yl)-2-phenylpropanamide
null
null
null
InChI=1S/C29H32FN3O.ClH/c30-26-15-13-23(14-16-26)28-22-27(34-31-28)12-7-17-32-18-20-33(21-19-32)29(24-8-3-1-4-9-24)25-10-5-2-6-11-25;/h1-6,8-11,13-16,27,29H,7,12,17-22H2;1H
AFCQLHDFLGWCKQ-UHFFFAOYSA-N
Cl.FC1=CC=C(C=C1)C1=NOC(CCCN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)C1
C29H33ClFN3O
null
null
1-(diphenylmethyl)-4-{3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]propyl}piperazine hydrochloride
null
null
null
InChI=1S/C25H26N4O2/c30-25(22-15-21(22)23-3-1-2-10-26-23)28-24-9-8-20(16-27-24)19-6-4-18(5-7-19)17-29-11-13-31-14-12-29/h1-10,16,21-22H,11-15,17H2,(H,27,28,30)/t21-,22-/m1/s1
AFCSWOIOULMNPU-XHEJRLEYSA-N
O=C(NC1=CC=C(C=N1)C1=CC=C(CN2CCOCC2)C=C1)[C@@H]1C[C@H]1C1=CC=CC=N1
C25H26N4O2
O=C(NC1=CC=C(C=N1)C1=CC=C(CN2CCOCC2)C=C1)C1CC1C1=CC=CC=N1
null
(1R,2R)-N-(5-{4-[(morpholin-4-yl)methyl]phenyl}pyridin-2-yl)-2-(pyridin-2-yl)cyclopropane-1-carboxamide
null
null
null
InChI=1S/C54H70N10O17/c1-29(2)22-36(58-49(75)38(26-43(56)67)60-46(72)35(19-20-44(68)69)57-52(78)42-14-9-21-64(42)53(79)34(55)23-32-15-17-33(66)18-16-32)47(73)61-39(27-45(70)71)50(76)63-41(28-65)51(77)59-37(24-30-10-5-3-6-11-30)48(74)62-40(54(80)81)25-31-12-7-4-8-13-31/h3-8,10-13,15-18,29,34-42,65-66H,9,14,19-28,55H2,1-...
AFCUKSROTSGAHX-UTALAWHWSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C54H70N10O17
null
null
(4S)-4-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C26H22ClF2N3O2S/c1-33-17-11-18-24(32-25(30)35-18)21(23(17)29)20-14-12-26(19-8-5-9-31-19,13-6-3-2-4-7-13)34-16(14)10-15(28)22(20)27/h2-4,6-7,10-11,19,31H,5,8-9,12H2,1H3,(H2,30,32)/t19-,26-/m1/s1
AFCVVNBXDCKPKT-NIYFSFCBSA-N
[H][C@@]1(CCCN1)[C@@]1(CC2=C(C(Cl)=C(F)C=C2O1)C1=C2N=C(N)SC2=CC(OC)=C1F)C1=CC=CC=C1
C26H22ClF2N3O2S
[H]C1(CCCN1)C1(CC2=C(C(Cl)=C(F)C=C2O1)C1=C2N=C(N)SC2=CC(OC)=C1F)C1=CC=CC=C1
null
4-[(2R)-5-chloro-6-fluoro-2-phenyl-2-[(2R)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-4-yl]-5-fluoro-6-methoxy-1,3-benzothiazol-2-amine
null
null
null
InChI=1S/C43H73N13O14/c1-8-21(5)32(46)39(65)50-25(12-10-11-13-44)36(62)48-18-30(59)54-33(20(3)4)40(66)52-27(16-31(60)61)37(63)51-26(14-24-17-47-19-49-24)38(64)55-34(22(6)9-2)41(67)56-35(23(7)57)42(68)53-28(43(69)70)15-29(45)58/h17,19-23,25-28,32-35,57H,8-16,18,44,46H2,1-7H3,(H2,45,58)(H,47,49)(H,48,62)(H,50,65)(H,51,63...
AFDDTJNJPFXZOM-GFQWECFRSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C43H73N13O14
null
null
(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S,3S)-2-amino-3-methylpentanamido]hexanamido]acetamido}-3-methylbutanamido]-3-carboxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C14H15NO3/c1-9-3-4-10-5-6-14(7-15-8-14)18-12(10)11(9)13(16)17-2/h3-6,15H,7-8H2,1-2H3
AFDFUUUTHTWXLZ-UHFFFAOYSA-N
CC1=C(C2=C(C=C1)C=CC3(O2)CNC3)C(=O)OC
C14H15NO3
CC1=C(C2=C(C=C1)C=CC3(O2)CNC3)C(=O)OC
methyl 7'-methylspiro[azetidine-3,2'-chromene]-8'-carboxylate
methyl 7'-methylspiro[azetidine-3,2'-chromene]-8'-carboxylate
null
null
null
InChI=1S/C19H21F4N3O2/c20-14-5-2-6-15-16(14)18(19(21,22)23,28-10-9-12-7-8-12)11-26(13-3-1-4-13)17(24-15)25-27/h2,5-6,9,13,27H,1,3-4,7-8,10-11H2,(H,24,25)/t18-/m0/s1
AFDIMDACDPDZPV-SFHVURJKSA-N
ON=C1NC2=CC=CC(F)=C2[C@](CN1C1CCC1)(OCC=C1CC1)C(F)(F)F
C19H21F4N3O2
ON=C1NC2=CC=CC(F)=C2C(CN1C1CCC1)(OCC=C1CC1)C(F)(F)F
null
N-[(5R)-3-cyclobutyl-5-(2-cyclopropylideneethoxy)-6-fluoro-5-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-2-ylidene]hydroxylamine
null
null
null
InChI=1S/C15H26N2O2S/c1-11(2)16-14(5)10-17(20(6,18)19)15-12(3)8-7-9-13(15)4/h7-9,11,14,16H,10H2,1-6H3
AFDLCMSFAIZFQQ-UHFFFAOYSA-N
CC(C)NC(C)CN(C1=C(C)C=CC=C1C)[S](C)(=O)=O
C15H26N2O2S
null
null
N-(2,6-dimethylphenyl)-N-{2-[(propan-2-yl)amino]propyl}methanesulfonamide
null
null
null
InChI=1S/C16H12Cl2F5N3O/c17-8-1-2-12-10(5-8)16(14(19)20,24-4-3-15(21,22)23)11-6-9(18)7-26(27)13(11)25-12/h1-2,5-7,14,24-25H,3-4H2
AFDOBYOIJAOTKS-UHFFFAOYSA-N
FC(F)C1(NCCC(F)(F)F)C2=CC(Cl)=CC=C2NC2=[N](=O)C=C(Cl)C=C12
C16H12Cl2F5N3O
FC(F)C1(NCCC(F)(F)F)C2=CC(Cl)=CC=C2NC2=N(=O)C=C(Cl)C=C12
null
3,7-dichloro-5-(difluoromethyl)-5-[(3,3,3-trifluoropropyl)amino]-5H,10H-1λ⁵-benzo[b]1,8-naphthyridin-1-one
null
null
null
InChI=1S/C20H14BrClN6O2/c1-2-4-13-5-3-6-17(28-20(29)23-25-26-28)15(13)12-30-19-9-10-27(24-19)18-11-14(21)7-8-16(18)22/h3,5-11H,12H2,1H3,(H,23,26,29)
AFDOCFFIIVNBPX-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NNC2=O)=C1COC1=NN(C=C1)C1=C(Cl)C=CC(Br)=C1
C20H14BrClN6O2
null
null
1-[2-({[1-(5-bromo-2-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H18ClF2N5O3S/c1-11-25-19(22)18(33-11)12-7-8-16(17(9-12)31-3)32-10-14-13(20(23)24)5-4-6-15(14)29-21(30)28(2)26-27-29/h4-9,20H,10H2,1-3H3
AFDQSUWIFYGURK-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(Cl)N=C(C)S1
C21H18ClF2N5O3S
null
null
1-(2-{[4-(4-chloro-2-methyl-1,3-thiazol-5-yl)-2-methoxyphenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H18O3/c1-8(14)6-11-12-9(2)10(15)4-5-13(12,3)7-16-11/h11H,4-7H2,1-3H3/t11-,13-/m0/s1
AFDRWGMOFGXSTQ-BJBPJPDTSA-N
CC(=O)C[C@@H]1OC[C@]2(C)CCC(=O)C(C)=C12
C13H18O3
CC(=O)CC1OCC2(C)CCC(=O)C(C)=C12
null
(3S,7aR)-4,7a-dimethyl-3-(2-oxopropyl)-1,3,5,6,7,7a-hexahydro-2-benzofuran-5-one
null
null
null
InChI=1S/C22H19ClF8N6O3/c1-3-36-9-32-19(34-36)11-6-7-13(39-21(26,27)28)12(16(11)40-22(29,30)31)8-37(10-4-5-10)20(38)14-15(18(24)25)33-35(2)17(14)23/h6-7,9-10,18H,3-5,8H2,1-2H3
AFDSHCIOEPVTCJ-UHFFFAOYSA-N
CCN1C=NC(=N1)C1=CC=C(OC(F)(F)F)C(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)F)=C1OC(F)(F)F
C22H19ClF8N6O3
null
null
5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-{[3-(1-ethyl-1H-1,2,4-triazol-3-yl)-2,6-bis(trifluoromethoxy)phenyl]methyl}-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H14F9N5O4S/c1-3-38(35,36)12-7-11(33-9-30-15(31-33)37-2)8-29-14(12)32-5-4-10(6-13(32)34)16(20,21)17(22,23)18(24,25)19(26,27)28/h4-9H,3H2,1-2H3
AFDVFHQBQPMNAK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(OC)=N1)N1C=CC(=CC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C19H14F9N5O4S
null
null
3'-(ethanesulfonyl)-5'-(3-methoxy-1H-1,2,4-triazol-1-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2H-[1,2'-bipyridin]-2-one
null
null
null
InChI=1S/C18H25ClN4O3S/c1-5-7-8-12-16(19)20-14(18(26)23(12)9-10-27-6-2)15(24)13-11(3)21-22(4)17(13)25/h25H,5-10H2,1-4H3
AFDXETXAJIVTDP-UHFFFAOYSA-N
CCCCC1=C(Cl)N=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1CCSCC
C18H25ClN4O3S
null
null
6-butyl-5-chloro-1-[2-(ethylsulfanyl)ethyl]-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H23ClN6O2S/c1-4-14-10-11-25-21(19(14)24)20-13(2)33-22(26-20)32-12-17-16(15-8-9-15)6-5-7-18(17)30-23(31)29(3)27-28-30/h5-7,10-11,15H,4,8-9,12H2,1-3H3
AFDYYSFCQMYOCP-UHFFFAOYSA-N
CCC1=CC=NC(C2=C(C)SC(OCC3=C(C=CC=C3C3CC3)N3N=NN(C)C3=O)=N2)=C1Cl
C23H23ClN6O2S
null
null
1-[2-({[4-(3-chloro-4-ethylpyridin-2-yl)-5-methyl-1,3-thiazol-2-yl]oxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H13F4N3O3/c1-26-13-5-6-15(23-10-13)28-16-11(7-18(20,21)22)3-2-4-14(16)27-17-24-8-12(19)9-25-17/h2-6,8-10H,7H2,1H3
AFDZNEYEAUNYBB-UHFFFAOYSA-N
COC1=CC=C(OC2=C(OC3=NC=C(F)C=N3)C=CC=C2CC(F)(F)F)N=C1
C18H13F4N3O3
null
null
5-fluoro-2-{2-[(5-methoxypyridin-2-yl)oxy]-3-(2,2,2-trifluoroethyl)phenoxy}pyrimidine
null
null
null
InChI=1S/C21H23N7O3/c22-21-25-18-17(19(26-21)27-5-9-30-10-6-27)24-16(13-23-18)14-1-3-15(4-2-14)20(29)28-7-11-31-12-8-28/h1-4,13H,5-12H2,(H2,22,23,25,26)
AFECKDKDORPZBL-UHFFFAOYSA-N
C1COCCN1C2=NC(=NC3=NC=C(N=C32)C4=CC=C(C=C4)C(=O)N5CCOCC5)N
C21H23N7O3
C1COCCN1C2=NC(=NC3=NC=C(N=C32)C4=CC=C(C=C4)C(=O)N5CCOCC5)N
[4-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]-morpholin-4-ylmethanone
4-(morpholin-4-yl)-6-[4-(morpholine-4-carbonyl)phenyl]pteridin-2-amine
null
{"wo":2}
null
InChI=1S/C50H65FN6O6Si/c1-30(2)64(31(3)4,32(5)6)20-17-33-13-11-14-34-21-37(62-29-59-10)22-38(43(33)34)39-23-40-44-45(54-47(53-40)61-28-50-18-12-19-55(50)25-35(51)24-50)56-26-36-15-16-41(42(56)27-60-46(44)52-39)57(36)48(58)63-49(7,8)9/h11,13-14,21-23,30-32,35-36,41-42H,12,15-16,18-19,24-29H2,1-10H3/t35-,36-,41+,42+,50+/...
AFEDDQSQBLSQET-CKXFQLEOSA-N
CC(C)[Si](C#CC1=CC=CC2=CC(=CC(=C21)C3=NC4=C5C(=C3)N=C(N=C5N6C[C@H]7CC[C@@H]([C@@H]6CO4)N7C(=O)OC(C)(C)C)OC[C@@]89CCCN8C[C@@H](C9)F)OCOC)(C(C)C)C(C)C
C50H65FN6O6Si
CC(C)[Si](C#CC1=CC=CC2=CC(=CC(=C21)C3=NC4=C5C(=C3)N=C(N=C5N6CC7CCC(C6CO4)N7C(=O)OC(C)(C)C)OCC89CCCN8CC(C9)F)OCOC)(C(C)C)C(C)C
tert-butyl (4R,7S,8R)-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
tert-butyl (4R,7S,8R)-17-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-13-[3-(methoxymethoxy)-8-{2-[tris(propan-2-yl)silyl]ethynyl}naphthalen-1-yl]-10-oxa-2,12,16,18,20-pentaazapentacyclo[9.7.1.1⁴,⁷.0²,⁸.0¹⁵,¹⁹]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
null
null
null
InChI=1S/C11H6BrNO2S3/c1-4-6(3-13)16-7-8-10(5(2)11(12)17-8)18(14,15)9(4)7/h1-2H3
AFEIBSOVXRXFPL-UHFFFAOYSA-N
CC1=C(SC2=C1S(=O)(=O)C3=C2SC(=C3C)Br)C#N
C11H6BrNO2S3
CC1=C(SC2=C1S(=O)(=O)C3=C2SC(=C3C)Br)C#N
10-bromo-5,9-dimethyl-7,7-dioxo-3,7lambda6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbonitrile
10-bromo-5,9-dimethyl-7,7-dioxo-3,7λ⁶,11-trithiatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),4,9-tetraene-4-carbonitrile
null
null
null
InChI=1S/C15H12Cl2N2OS/c16-12-3-1-11(2-4-12)9-18-19-15(20)10-21-14-7-5-13(17)6-8-14/h1-9H,10H2,(H,19,20)
AFEINLLHMSHSFB-UHFFFAOYSA-N
ClC1=CC=C(SCC(=O)NN=CC2=CC=C(Cl)C=C2)C=C1
C15H12Cl2N2OS
C1=CC(=CC=C1C=NNC(=O)CSC2=CC=C(C=C2)Cl)Cl
N-[(4-chlorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
N'-[(4-chlorophenyl)methylidene]-2-[(4-chlorophenyl)sulfanyl]acetohydrazide
null
null
null
InChI=1S/C22H20Cl2F2N6O2S/c1-11-6-5-7-15(32-22(33)31(3)28-29-32)13(11)10-35-17-9-14(23)12(8-16(17)34-4)19-18(21(25)26)20(24)27-30(19)2/h5-9,21H,10H2,1-4H3
AFEKEJZFDFIWJX-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C(Cl)C(=C1)C1=C(C(F)F)C(Cl)=NN1C
C22H20Cl2F2N6O2S
null
null
1-{2-[({5-chloro-4-[3-chloro-4-(difluoromethyl)-1-methyl-1H-pyrazol-5-yl]-2-methoxyphenyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H34N4O4/c1-17(2)13-19(26(33)28-3)15-25(32)23(14-18-9-11-20(35-4)12-10-18)31-27(34)24-16-29-21-7-5-6-8-22(21)30-24/h5-12,16-17,19,23,25,32H,13-15H2,1-4H3,(H,28,33)(H,31,34)/t19-,23+,25+/m1/s1
AFELSVMKARSBQE-VPHKFGTKSA-N
CC(C)C[C@H](C[C@@H]([C@H](CC1=CC=C(C=C1)OC)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)NC
C27H34N4O4
CC(C)CC(CC(C(CC1=CC=C(C=C1)OC)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)NC
N-[(2S,3S,5R)-3-hydroxy-1-(4-methoxyphenyl)-7-methyl-5-(methylcarbamoyl)octan-2-yl]quinoxaline-2-carboxamide
(2R,4S,5S)-4-hydroxy-6-(4-methoxyphenyl)-N-methyl-2-(2-methylpropyl)-5-[(quinoxalin-2-yl)formamido]hexanamide
{"alternativeParents":["CHEMONTID:0000188","CHEMONTID:0002085","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001096","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000394...
{"ep":2,"jp":2,"no":1,"us":2}
null