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chemical-structure

Dataset card Data Studio Files
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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/C7H14ClN3/c1-2-3-4-5-7(8)6-10-11-9/h7H,2-6H2,1H3
BEGGNLUFAKHSEU-UHFFFAOYSA-N
CCCCCC(Cl)CN=[N+]=[N-]
C7H14ClN3
null
null
1-azido-2-chloroheptane
null
null
null
InChI=1S/C20H18ClF2N3O4/c1-9-11-4-5-26(18(11)25-8-24-9)19-15(28)14(27)17(30-19)16-12-3-2-10(21)6-13(12)20(22,23)7-29-16/h2-6,8,14-17,19,27-28H,7H2,1H3/t14-,15+,16+,17-,19+/m0/s1
BEGGUDYNHAFIRO-WAXPSYRMSA-N
CC1=C2C=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@H]4C5=C(C=C(C=C5)Cl)C(CO4)(F)F)O)O
C20H18ClF2N3O4
CC1=C2C=CN(C2=NC=N1)C3C(C(C(O3)C4C5=C(C=C(C=C5)Cl)C(CO4)(F)F)O)O
(2S,3S,4R,5R)-2-[(1R)-6-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
(2S,3S,4R,5R)-2-[(1R)-6-chloro-4,4-difluoro-3,4-dihydro-1H-2-benzopyran-1-yl]-5-{4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl}oxolane-3,4-diol
null
null
null
InChI=1S/C17H20IN5O2/c1-10(2)23-9-20-14-15(21-17(18)22-16(14)23)19-8-11-5-12(24-3)7-13(6-11)25-4/h5-7,9-10H,8H2,1-4H3,(H,19,21,22)
BEGKZHAVAOSOJB-UHFFFAOYSA-N
COC1=CC(OC)=CC(CNC2=C3N=CN(C(C)C)C3=NC(I)=N2)=C1
C17H20IN5O2
COc1cc(CNc2nc(I)nc3c2ncn3C(C)C)cc(OC)c1
N-[(3,5-dimethoxyphenyl)methyl]-2-iodo-9-propan-2-ylpurin-6-amine
N-[(3,5-dimethoxyphenyl)methyl]-2-iodo-9-(propan-2-yl)-9H-purin-6-amine
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0004531","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0001032","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:000415...
null
null
InChI=1S/C15H17BrO/c1-11(16)9-13-10-17-15(2,3)14(13)12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3
BEGMCYMBKPRWBH-UHFFFAOYSA-N
CC1(C(=C(CO1)CC(=C)Br)C2=CC=CC=C2)C
C15H17BrO
CC1(C(=C(CO1)CC(=C)Br)C2=CC=CC=C2)C
3-(2-bromoprop-2-enyl)-5,5-dimethyl-4-phenyl-2H-furan
4-(2-bromoprop-2-en-1-yl)-2,2-dimethyl-3-phenyl-2,5-dihydrofuran
{"alternativeParents":["CHEMONTID:0001983","CHEMONTID:0002864","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0003904","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substitu...
null
null
InChI=1S/C27H22N8OS2/c1-35(2)15-18-6-3-4-9-20(18)21-11-10-19(14-30-21)31-25(36)23-24(37-22(13-28)32-23)16-7-5-8-17(12-16)26-33-34-27(29)38-26/h3-12,14H,15H2,1-2H3,(H2,29,34)(H,31,36)
BEGQGQFURGKMDD-UHFFFAOYSA-N
CN(C)CC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(SC(=N2)C#N)C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C27H22N8OS2
null
null
5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-cyano-N-(6-{2-[(dimethylamino)methyl]phenyl}pyridin-3-yl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C26H21Cl2NO3/c1-12-7-15(27)8-13(2)19(12)20-23(30)21-22(24(20)31)26(4)17(10-25(21,3)32-26)16-6-5-14(11-29)9-18(16)28/h5-10,21-22,31H,1-4H3
BEGVQDKBOJHEPW-UHFFFAOYSA-N
CC1=CC(Cl)=CC(C)=C1C1=C(O)C2C(C1=O)C1(C)OC2(C)C(=C1)C1=C(Cl)C=C(C=C1)C#N
C26H21Cl2NO3
CC1=CC(Cl)=CC(C)=C1C1=C(O)C2C(C1=O)C1(C)OC2(C)C(=C1)C1=C(Cl)C=C(C=C1)C#N
null
3-chloro-4-[4-(4-chloro-2,6-dimethylphenyl)-5-hydroxy-1,7-dimethyl-3-oxo-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-8-yl]benzonitrile
null
null
null
InChI=1S/C9H13.C5H5.V/c1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,3H2,1-2H3;1-5H;/q2*-1;+2
BEGVUCDBHDCCNU-UHFFFAOYSA-N
[V++]123456789[CH]%10=[CH]1[CH]2=[CH]3[CH-]4%10.[CH]51=[CH]6[C-]7([CH]8=[CH]91)C(C)CC
C14H18V
[V++]123456789[CH]%10=[CH]1[CH]2=[CH]3[CH-]4%10.[CH]51=[CH]6[C-]7([CH]8=[CH]91)C(C)CC
null
6'-(butan-2-yl)-1-vanada-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C31H39NO6.F6P/c1-25-19-26(2)21-29(20-25)23-32-22-27-3-7-30(8-4-27)37-17-15-35-13-11-34-12-14-36-16-18-38-31-9-5-28(24-33)6-10-31;1-7(2,3,4,5)6/h3-10,19-21,24,32H,11-18,22-23H2,1-2H3;/q;-1/p+1
BEGWAGSBZUXEGY-UHFFFAOYSA-O
[H+].[F-][P+5]([F-])([F-])([F-])([F-])[F-].CC1=CC(CNCC2=CC=C(OCCOCCOCCOCCOC3=CC=C(C=O)C=C3)C=C2)=CC(C)=C1
C31H40F6NO6P
null
null
hydrogen 4-{2-[2-(2-{2-[4-({[(3,5-dimethylphenyl)methyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]ethoxy}benzaldehyde [pentakis(λ²-fluoranidyl)-λ¹-phosphanepentaiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C26H27ClN4O2S/c1-7-18-13-19(24-16(4)17(5)34-25(24)27)11-12-23(18)33-14-21-20(15(2)3)9-8-10-22(21)31-26(32)30(6)28-29-31/h8-13H,2,7,14H2,1,3-6H3
BEGWWGBDBQTDFM-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=CC(=C1)C1=C(Cl)SC(C)=C1C
C26H27ClN4O2S
null
null
1-(2-{[4-(2-chloro-4,5-dimethylthiophen-3-yl)-2-ethylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H7N3O2/c16-10-8-4-1-2-5-9(8)11(17)15(10)12-13-6-3-7-14-12/h1-7H
BEGXVUFOJCGFMW-UHFFFAOYSA-N
O=C1N(C(=O)C2=CC=CC=C12)C1=NC=CC=N1
C12H7N3O2
O=C1c2ccccc2C(=O)N1c1ncccn1
2-pyrimidin-2-ylisoindole-1,3-dione
2-(pyrimidin-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0000075","CHEMONTID:0001658","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004749","intermediateNodes":["CHEMONTID:0001820"]...
null
null
InChI=1S/C22H18O2/c1-19(23)9-8-18-24-22(16-14-20-10-4-2-5-11-20)17-15-21-12-6-3-7-13-21/h2-13,22H,18H2,1H3/b9-8+
BEGYJIZAJZJZKU-CMDGGOBGSA-N
CC(=O)\C=C\COC(C#CC1=CC=CC=C1)C#CC1=CC=CC=C1
C22H18O2
null
null
(3E)-5-[(1,5-diphenylpenta-1,4-diyn-3-yl)oxy]pent-3-en-2-one
null
null
null
InChI=1S/C14H14ClFN2O3/c1-4-5-6-21-12-7-9(10(15)8-11(12)16)13(18-20-3)14(19)17-2/h1,7-8H,5-6H2,2-3H3,(H,17,19)
BEGZLQZHNJKEAJ-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC(OCCC#C)=C(F)C=C1Cl
C14H14ClFN2O3
null
null
2-[5-(but-3-yn-1-yloxy)-2-chloro-4-fluorophenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C18H16F2N2/c19-12-1-4-14(5-2-12)22-17-6-3-13(20)11-16(17)15-7-9-21-10-8-18(15)22/h1-6,11,21H,7-10H2
BEGZYGHRQRBSGQ-UHFFFAOYSA-N
C1CNCCC2=C1C3=C(N2C4=CC=C(C=C4)F)C=CC(=C3)F
C18H16F2N2
C1CNCCC2=C1C3=C(N2C4=CC=C(C=C4)F)C=CC(=C3)F
9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
9-fluoro-6-(4-fluorophenyl)-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indole
{"alternativeParents":["CHEMONTID:0001990","CHEMONTID:0004196","CHEMONTID:0001100","CHEMONTID:0000069","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1,"fi":1,"us":1}
null
InChI=1S/C23H26O3/c1-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-21-20(15-19)16-22(26-21)23(24)25-2/h9-16H,3-8H2,1-2H3
BEHAOGMBQDZWIR-UHFFFAOYSA-N
CCCCCCCC1=CC=C(C=C1)C1=CC=C2OC(=CC2=C1)C(=O)OC
C23H26O3
CCCCCCCC1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=C3)C(=O)OC
methyl 5-(4-heptylphenyl)-1-benzofuran-2-carboxylate
methyl 5-(4-heptylphenyl)-1-benzofuran-2-carboxylate
{"alternativeparents":["CHEMONTID:0004805","CHEMONTID:0002279","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000301","directparent":"CHEMONTID:0002584","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"jp":1}
null
InChI=1S/C13H12O.Al.3BrH/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;;;;/h2-10H,1H3;;3*1H/q;+3;;;/p-3
BEHDMMSDEBMGEC-UHFFFAOYSA-K
Br[Al](Br)Br.COC1=CC=C(C=C1)C1=CC=CC=C1
C13H12AlBr3O
null
null
4-methoxy-1,1'-biphenyl; tribromoalumane
null
null
null
InChI=1S/C20H29Cl2GeN5O2/c1-6-27(13-16-11-17(21)19(22)24-12-16)20-18(28(29)30)14-26(15-25(20)5)10-8-7-9-23(2,3)4/h11-12H,6-7,9,13-15H2,1-5H3
BEHHATKBQRZSLF-UHFFFAOYSA-N
CCN(CC1=CN=C(Cl)C(Cl)=C1)C1=C(CN(CN1C)C#CCC[Ge](C)(C)C)[N](=O)=O
C20H29Cl2GeN5O2
null
null
N-[(5,6-dichloropyridin-3-yl)methyl]-N-ethyl-3-methyl-5-nitro-1-[4-(trimethylgermyl)but-1-yn-1-yl]-1,2,3,6-tetrahydropyrimidin-4-amine
null
null
null
InChI=1S/C17H15N3O3S/c1-11-7-8-15-13(9-11)18-17-19-16(21)14(20(17)24(15,22)23)10-12-5-3-2-4-6-12/h2-9,14H,10H2,1H3,(H,18,19,21)
BEHMFJMQPNMOIG-UHFFFAOYSA-N
CC1=CC2=C(C=C1)S(=O)(=O)N3C(C(=O)NC3=N2)CC4=CC=CC=C4
C17H15N3O3S
CC1=CC2=C(C=C1)S(=O)(=O)N3C(C(=O)NC3=N2)CC4=CC=CC=C4
3-benzyl-8-methyl-5,5-dioxo-1,3-dihydroimidazo[1,2-b][1,2,4]benzothiadiazin-2-one
4-benzyl-11-methyl-2λ⁶-thia-3,6,8-triazatricyclo[7.4.0.0³,⁷]trideca-1(13),6,9,11-tetraene-2,2,5-trione
null
null
null
InChI=1S/C23H20ClF3N6O6S/c1-12(30-20(34)14-7-15(24)10-16(8-14)39-40(36,37)23(25,26)27)19-17(11-28)21(38-4)31-33(19)18-9-13(5-6-29-18)22(35)32(2)3/h5-10,12H,1-4H3,(H,30,34)/t12-/m1/s1
BEHQLYIQTBRICP-GFCCVEGCSA-N
COC1=NN(C([C@@H](C)NC(=O)C2=CC(O[S](=O)(=O)C(F)(F)F)=CC(Cl)=C2)=C1C#N)C1=CC(=CC=N1)C(=O)N(C)C
C23H20ClF3N6O6S
null
null
3-chloro-5-{[(1R)-1-{4-cyano-1-[4-(dimethylcarbamoyl)pyridin-2-yl]-3-methoxy-1H-pyrazol-5-yl}ethyl]carbamoyl}phenyl trifluoromethanesulfonate
null
null
null
InChI=1S/C17H11BrClF3N2O/c1-8-5-9(20)3-4-10(8)15-16(18)23-24(2)17(15)25-14-7-12(21)11(19)6-13(14)22/h3-7H,1-2H3
BEHVRGJXVGSMOI-UHFFFAOYSA-N
CN1N=C(Br)C(=C1OC1=C(F)C=C(Cl)C(F)=C1)C1=C(C)C=C(F)C=C1
C17H11BrClF3N2O
null
null
3-bromo-5-(4-chloro-2,5-difluorophenoxy)-4-(4-fluoro-2-methylphenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C35H58N6O6/c1-13-23(8)36-31(42)25-19-24(16-17-27(25)47-12)37-32(43)26-15-14-18-41(26)35(46)30(22(6)7)40(11)34(45)28(20(2)3)38-33(44)29(21(4)5)39(9)10/h16-17,19-23,26,28-30H,13-15,18H2,1-12H3,(H,36,42)(H,37,43)(H,38,44)/t23-,26+,28+,29+,30+/m1/s1
BEHXQUHBBUUCJI-BYPQZWCFSA-N
CC[C@@H](C)NC(=O)C1=C(OC)C=CC(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)=C1
C35H58N6O6
null
null
(2S)-N-(3-{[(2R)-butan-2-yl]carbamoyl}-4-methoxyphenyl)-1-[(2S)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanoyl]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C25H24Cl4N2O4S/c1-2-3-4-5-21(32)25-31-30-24(36-25)16-6-8-17(9-7-16)34-12-13-35-23-19(26)14-18(15-20(23)27)33-11-10-22(28)29/h6-10,14-15H,2-5,11-13H2,1H3
BEHYKSCFIRSHSL-UHFFFAOYSA-N
CCCCCC(=O)C1=NN=C(S1)C1=CC=C(OCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C25H24Cl4N2O4S
null
null
1-{5-[4-(2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethoxy)phenyl]-1,3,4-thiadiazol-2-yl}hexan-1-one
null
null
null
InChI=1S/C32H50N4O11S/c1-31(2,3)30(43)47-20-46-28(41)22(19-34-26(38)24(9-5-8-16-33)36-48(4,44)45)18-32(14-6-7-15-32)29(42)35-25(27(39)40)17-21-10-12-23(37)13-11-21/h10-13,22,24-25,36-37H,5-9,14-20,33H2,1-4H3,(H,34,38)(H,35,42)(H,39,40)
BEIIEQNNHINYKN-UHFFFAOYSA-N
CC(C)(C)C(=O)OCOC(=O)C(CNC(=O)C(CCCCN)N[S](C)(=O)=O)CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
C32H50N4O11S
CC(C)(C)C(=O)OCOC(=O)C(CNC(=O)C(CCCCN)NS(C)(=O)=O)CC1(CCCC1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
2-[(1-{2-[(6-amino-2-methanesulfonamidohexanamido)methyl]-3-{[(2,2-dimethylpropanoyl)oxy]methoxy}-3-oxopropyl}cyclopentyl)formamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C55H42N2S/c1-54(2,3)37-31-33-43-47(35-37)55(53-51(43)45-27-16-17-30-50(45)58-53)46-28-18-29-49(57(40-23-12-6-13-24-40)41-25-14-7-15-26-41)52(46)44-34-32-42(36-48(44)55)56(38-19-8-4-9-20-38)39-21-10-5-11-22-39/h4-36H,1-3H3
BEIITHNYHPZBGU-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2C3=C(SC4=CC=CC=C34)C3(C4=CC=CC(N(C5=CC=CC=C5)C5=CC=CC=C5)=C4C4=CC=C(C=C34)N(C3=CC=CC=C3)C3=CC=CC=C3)C2=C1
C55H42N2S
CC(C)(C)C1=CC=C2C3=C(SC4=CC=CC=C34)C3(C4=CC=CC(N(C5=CC=CC=C5)C5=CC=CC=C5)=C4C4=CC=C(C=C34)N(C3=CC=CC=C3)C3=CC=CC=C3)C2=C1
null
5'-tert-butyl-N2,N2,N5,N5-tetraphenyl-10'-thiaspiro[fluorene-9,8'-tetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane]-1'(9'),2',4',6',11',13',15'-heptaene-2,5-diamine
null
null
null
InChI=1S/C37H59N9O12/c1-4-20(2)29(34(54)42-24(19-48)31(51)40-21(3)37(57)58)43-33(53)26-11-7-16-46(26)36(56)27-12-8-14-44(27)28(49)17-39-30(50)23(18-47)41-32(52)25-10-6-15-45(25)35(55)22-9-5-13-38-22/h20-27,29,38,47-48H,4-19H2,1-3H3,(H,39,50)(H,40,51)(H,41,52)(H,42,54)(H,43,53)(H,57,58)/t20-,21-,22-,23-,24-,25-,26-,27-,...
BEIJPROPZURGNT-SQLDXUFSSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C37H59N9O12
null
null
(2S)-2-[(2S)-3-hydroxy-2-[(2S,3S)-2-{[(2S)-1-[(2S)-1-{2-[(2S)-3-hydroxy-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]propanamido]propanoic acid
null
null
null
InChI=1S/C7H4BrNO2S/c8-6-1-2-7-5(3-6)4-9-12(7,10)11/h1-4H
BEILHDJSCLQLKH-UHFFFAOYSA-N
C1=CC2=C(C=C1Br)C=NS2(=O)=O
C7H4BrNO2S
C1=CC2=C(C=C1Br)C=NS2(=O)=O
5-bromo-1,2-benzothiazole 1,1-dioxide
5-bromo-1λ⁶,2-benzothiazole-1,1-dione
null
null
null
InChI=1S/C46H72N12O13/c1-22(2)14-29(47)39(63)52-30(12-13-36(48)61)40(64)55-33(17-26-8-10-28(60)11-9-26)42(66)56-34(18-27-20-50-21-51-27)43(67)57-35(19-37(49)62)44(68)53-31(15-23(3)4)41(65)54-32(16-24(5)6)45(69)58-38(25(7)59)46(70)71/h8-11,20-25,29-35,38,59-60H,12-19,47H2,1-7H3,(H2,48,61)(H2,49,62)(H,50,51)(H,52,63)(H,5...
BEINBMBRMOLYEO-GBQSBMKJSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C46H72N12O13
CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(O)=O
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C31H32F3N3/c1-22(25-10-7-17-35-20-25)31(36-37(2)21-26-14-15-27(32)19-29(26)33)28-16-13-24(18-30(28)34)12-11-23-8-5-3-4-6-9-23/h7,10,13-20,22-23H,3-6,8-9,21H2,1-2H3
BEINZOTYPKXJRN-UHFFFAOYSA-N
CC(C(=NN(C)CC1=C(F)C=C(F)C=C1)C1=C(F)C=C(C=C1)C#CC1CCCCCC1)C1=CN=CC=C1
C31H32F3N3
null
null
3-{1-[4-(2-cycloheptylethynyl)-2-fluorophenyl]-1-{2-[(2,4-difluorophenyl)methyl]-2-methylhydrazin-1-ylidene}propan-2-yl}pyridine
null
null
null
InChI=1S/C33H52N6O6/c1-18(2)13-24(29(41)34-12)36-31(43)26(15-20(5)6)38-33(45)28(17-22(9)10)39-32(44)27(16-21(7)8)37-30(42)25(14-19(3)4)35-23(11)40/h13-22H,1-12H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)(H,38,45)(H,39,44)/b24-13-,25-14-,26-15+,27-16+,28-17-
BEIPBUKHMLYCTQ-RHKWFBNUSA-N
CNC(=O)C(\NC(=O)C(\NC(=O)C(\NC(=O)C(\NC(=O)C(\NC(C)=O)=C\C(C)C)=C/C(C)C)=C\C(C)C)=C/C(C)C)=C\C(C)C
C33H52N6O6
null
null
(2Z)-2-[(2E)-2-[(2Z)-2-[(2E)-2-[(2Z)-2-acetamido-4-methylpent-2-enamido]-4-methylpent-2-enamido]-4-methylpent-2-enamido]-4-methylpent-2-enamido]-N,4-dimethylpent-2-enamide
null
null
null
InChI=1S/C27H28N2O7/c1-16-15-35-27(36-16)12-6-7-17(13-27)29-25(18-8-3-4-11-22(18)34-2)28-14-19(26(29)33)24(32)23-20(30)9-5-10-21(23)31/h3-4,6,8,11-12,14,16-17,30H,5,7,9-10,13,15H2,1-2H3
BEIRRTVSHPWZEF-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NC=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1C1CC=CC2(C1)OCC(C)O2
C27H28N2O7
null
null
5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(2-methoxyphenyl)-3-{2-methyl-1,4-dioxaspiro[4.5]dec-9-en-7-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H16O2/c1-12-6-9-17-14(10-12)11-15(19-17)8-7-13-4-2-3-5-16(13)18/h2-6,9-11,18H,7-8H2,1H3
BEITWWDANBSBJI-UHFFFAOYSA-N
CC1=CC=C2OC(CCC3=C(O)C=CC=C3)=CC2=C1
C17H16O2
null
null
2-[2-(5-methyl-1-benzofuran-2-yl)ethyl]phenol
null
null
null
InChI=1S/C21H17ClF2N6O2S/c1-29-21(31)30(28-27-29)15-4-2-3-13(11-5-6-11)14(15)10-32-16-8-7-12(9-25-16)20-26-17(19(23)24)18(22)33-20/h2-4,7-9,11,19H,5-6,10H2,1H3
BEIUKKLQLRCBJB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=N2)C2=NC(C(F)F)=C(Cl)S2)C(=CC=C1)C1CC1
C21H17ClF2N6O2S
null
null
1-{2-[({5-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl}oxy)methyl]-3-cyclopropylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20ClF6N5O/c1-10-7-12(16-14(20(23,24)25)9-32(3)30-16)8-11(2)13(10)5-6-29-19(34)15-17(21(26,27)28)31-33(4)18(15)22/h7-9H,5-6H2,1-4H3,(H,29,34)
BEIWBIJLZBKETB-UHFFFAOYSA-N
CN1C=C(C(=N1)C1=CC(C)=C(CCNC(=O)C2=C(Cl)N(C)N=C2C(F)(F)F)C(C)=C1)C(F)(F)F
C21H20ClF6N5O
null
null
5-chloro-N-(2-{2,6-dimethyl-4-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl}ethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C25H21N5O4/c1-3-11-30-20-10-9-17(14-19(20)26-15(2)25(30)32)24-29-28-23(34-24)16-6-4-7-18(13-16)27-22(31)21-8-5-12-33-21/h4-10,12-14H,3,11H2,1-2H3,(H,27,31)
BEJADPKPNWKSPJ-UHFFFAOYSA-N
CCCN1C(=O)C(C)=NC2=CC(=CC=C12)C1=NN=C(O1)C1=CC(NC(=O)C2=CC=CO2)=CC=C1
C25H21N5O4
null
null
N-{3-[5-(3-methyl-2-oxo-1-propyl-1,2-dihydroquinoxalin-6-yl)-1,3,4-oxadiazol-2-yl]phenyl}furan-2-carboxamide
null
null
null
InChI=1S/C12H11F3/c13-12(14,15)11(8-9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2/b11-8+
BEJGZMWRWHLOOJ-DHZHZOJOSA-N
FC(F)(F)C(=C\C1CC1)\C1=CC=CC=C1
C12H11F3
null
null
[(1E)-1-cyclopropyl-3,3,3-trifluoroprop-1-en-2-yl]benzene
null
null
null
InChI=1S/C18H18FNO2/c1-22-16-8-4-13(5-9-16)17(10-11-21)18(12-20)14-2-6-15(19)7-3-14/h2-9,17-18,21H,10-11H2,1H3/t17-,18+/m1/s1
BEJKFGBZSMCRJL-MSOLQXFVSA-N
COC1=CC=C(C=C1)[C@@H](CCO)[C@@H](C#N)C1=CC=C(F)C=C1
C18H18FNO2
null
null
(2R,3S)-2-(4-fluorophenyl)-5-hydroxy-3-(4-methoxyphenyl)pentanenitrile
null
null
null
InChI=1S/C68H42N2S/c1-3-18-49(19-4-1)68(50-20-5-2-6-21-50)59-27-13-11-25-57(59)65-53(26-15-28-60(65)68)45-32-30-43(31-33-45)51-38-39-52(55-23-10-9-22-54(51)55)44-34-36-46(37-35-44)62-42-58-56-24-12-14-29-64(56)71-66(58)67-69-61-40-47-16-7-8-17-48(47)41-63(61)70(62)67/h1-42H
BEJLDEXEWLAMLP-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C1=NC3=CC4=CC=CC=C4C=C3N1C(=C2)C1=CC=C(C=C1)C1=CC=C(C2=CC=C(C=C2)C2=C3C4=CC=CC=C4C(C3=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
C68H42N2S
S1C2=CC=CC=C2C2=C1C1=NC3=CC4=CC=CC=C4C=C3N1C(=C2)C1=CC=C(C=C1)C1=CC=C(C2=CC=C(C=C2)C2=C3C4=CC=CC=C4C(C3=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C2=C1C=CC=C2
null
12-(4-{4-[4-(9,9-diphenyl-9H-fluoren-4-yl)phenyl]naphthalen-1-yl}phenyl)-3-thia-13,24-diazahexacyclo[11.11.0.0²,¹⁰.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
null
null
null
InChI=1S/C11H11N.C6H3N3O8.C6H3N3O7/c1-8-3-6-11-10(7-8)5-4-9(2)12-11;10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7H,1-2H3;1,10-11H;1-2,10H
BEJLNFZWVJIXLJ-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N=C(C)C=C2.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.OC1=C(C(O)=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C23H17N7O15
null
null
2,4,6-trinitrobenzene-1,3-diol; 2,4,6-trinitrophenol; 2,6-dimethylquinoline
null
null
null
InChI=1S/BH6O12P3.2V/c2-14(3,4)11-1(12-15(5,6)7)13-16(8,9)10;;/h(H2,2,3,4)(H2,5,6,7)(H2,8,9,10);;
BEJMKFFJHPCGJK-UHFFFAOYSA-N
[V].[V].O[P](O)(=O)OB(O[P](O)(O)=O)O[P](O)(O)=O
BH6O12P3V2
null
null
{[bis(phosphonooxy)boranyl]oxy}phosphonic acid divanadium
null
null
null
InChI=1S/C109H164N30O28/c1-13-56(7)87(104(162)137-88(57(8)14-2)105(163)138-89(61(12)143)106(164)122-59(10)91(149)128-78(100(158)135-82(52-142)108(166)167)43-64-47-118-70-26-18-16-24-68(64)70)136-102(160)81(51-141)125-86(147)49-119-92(150)80(50-140)134-99(157)76(41-62-30-32-66(144)33-31-62)131-101(159)79(44-65-48-115-53...
BEJOIPOGDDKOCJ-BBXTXWJKSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N...
C109H164N30O28
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]propanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]propanami...
null
null
null
InChI=1S/C14H8Cl2F4N2O3/c15-13(16,24-11(23)6-1-2-6)8-4-3-7(5-9(8)17)10-21-12(25-22-10)14(18,19)20/h3-6H,1-2H2
BEJQGLHXTPQVGY-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C1=NOC(=N1)C(F)(F)F)C(Cl)(Cl)OC(=O)C1CC1
C14H8Cl2F4N2O3
null
null
dichloro({2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl})methyl cyclopropanecarboxylate
null
null
null
InChI=1S/C18H11Cl2F2N3/c1-2-25-17(11-4-3-5-12(19)8-11)16(18(20)24-25)15-13(21)6-10(9-23)7-14(15)22/h3-8H,2H2,1H3
BEJVYACFWQFXNS-UHFFFAOYSA-N
CCN1N=C(Cl)C(=C1C1=CC(Cl)=CC=C1)C1=C(F)C=C(C=C1F)C#N
C18H11Cl2F2N3
null
null
4-[3-chloro-5-(3-chlorophenyl)-1-ethyl-1H-pyrazol-4-yl]-3,5-difluorobenzonitrile
null
null
null
InChI=1S/C51H31N5O/c1-3-14-34(15-4-1)49-52-50(35-16-5-2-6-17-35)54-51(53-49)56-43-23-10-7-18-38(43)40-21-13-20-37(47(40)56)33-28-26-32(27-29-33)36-30-41-39-19-8-9-22-42(39)55-44-24-11-12-25-45(44)57-46(31-36)48(41)55/h1-31H
BEJXEPULMQJFOD-UHFFFAOYSA-N
O1C2=C3N(C4=CC=CC=C4C3=CC(=C2)C2=CC=C(C=C2)C2=C3N(C4=CC=CC=C4C3=CC=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
C51H31N5O
O1C2=C3N(C4=CC=CC=C4C3=CC(=C2)C2=CC=C(C=C2)C2=C3N(C4=CC=CC=C4C3=CC=C2)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
null
10-{4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-carbazol-1-yl]phenyl}-13-oxa-1-azapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
null
null
null
InChI=1S/C34H31N3O7S3/c1-34(2,3)44-33(39)31-20-25-19-24(13-16-30(25)46-31)22-9-11-23(12-10-22)32(38)36-47(42,43)27-14-15-28(29(21-27)37(40)41)35-17-18-45-26-7-5-4-6-8-26/h4-16,19-21,35H,17-18H2,1-3H3,(H,36,38)
BEKBFXKMXAAJTG-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=CC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCCSC5=CC=CC=C5)[N+](=O)[O-]
C34H31N3O7S3
CC(C)(C)OC(=O)C1=CC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NCCSC5=CC=CC=C5)[N+](=O)[O-]
tert-butyl 5-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]-1-benzothiophene-2-carboxylate
tert-butyl 5-{4-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}benzenesulfonyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxylate
{"alternativeParents":["CHEMONTID:0004293","CHEMONTID:0004233","CHEMONTID:0000176","CHEMONTID:0000036","CHEMONTID:0000284","CHEMONTID:0003924","CHEMONTID:0002359","CHEMONTID:0002017","CHEMONTID:0003482","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0003863","CHEMONTID:0002458","CHEMONTID:0000270","CHEMONTID:000313...
{"ep":1,"jp":1,"us":7,"wo":1}
null
InChI=1S/C21H15ClF4N4O3S/c1-29-20(31)30(28-27-29)15-5-3-4-14(23)12(15)9-33-16-7-6-11(8-17(16)32-2)18-13(21(24,25)26)10-34-19(18)22/h3-8,10H,9H2,1-2H3
BEKBUCAWBIHAFH-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(Cl)SC=C1C(F)(F)F
C21H15ClF4N4O3S
null
null
1-[2-({4-[2-chloro-4-(trifluoromethyl)thiophen-3-yl]-2-methoxyphenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16BrF3N4O4S2/c1-3-26(16(29)11-6-5-7-12(8-11)32-19(21,22)23)15-17(33(30,31)4-2)27-9-13(20)14(10-28)24-18(27)25-15/h5-10H,3-4H2,1-2H3
BEKCHEWJKOGHNH-UHFFFAOYSA-N
CCN(C(=O)C1=CC(SC(F)(F)F)=CC=C1)C1=C(N2C=C(Br)C(C=O)=NC2=N1)[S](=O)(=O)CC
C19H16BrF3N4O4S2
null
null
N-[6-bromo-3-(ethanesulfonyl)-7-formylimidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C20H10F9N7OS/c1-8-31-14(15(38-8)20(27,28)29)17(37)32-11-5-3-2-4-9(11)12-6-10(18(21,22)23)16(34-33-12)36-30-7-13(35-36)19(24,25)26/h2-7H,1H3,(H,32,37)
BEKCURBMBDRVJO-UHFFFAOYSA-N
CC1=NC(C(=O)NC2=C(C=CC=C2)C2=CC(=C(N=N2)N2N=CC(=N2)C(F)(F)F)C(F)(F)F)=C(S1)C(F)(F)F
C20H10F9N7OS
null
null
2-methyl-5-(trifluoromethyl)-N-{2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]pyridazin-3-yl]phenyl}-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C20H21ClN2O3/c1-22(2)17(24)12-23-16-10-9-14(21)11-15(16)18(19(26-3)20(23)25)13-7-5-4-6-8-13/h4-11,17,24H,12H2,1-3H3
BEKGYZMNJVAZOU-UHFFFAOYSA-N
COC1=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N(CC(O)N(C)C)C1=O
C20H21ClN2O3
null
null
6-chloro-1-[2-(dimethylamino)-2-hydroxyethyl]-3-methoxy-4-phenyl-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C10H15.C5F4N.CO2.CO.Ir/c1-6-7(2)9(4)10(5)8(6)3;6-2-1-3(7)5(9)10-4(2)8;2-1-3;1-2;/h1-5H3;;;;/q2*-1;-2;;+3/p+1
BEKIEIWZMFYYNI-UHFFFAOYSA-O
C[C]1=2[C]3(C)=[C]4([C-]5(C)[Ir+3]134([C-]1=C(F)C(=NC(F)=C1F)F)(C#[O])([C-]([O-])=O)[C]=25C)C.[H+]
C17H16F4IrNO3
null
null
hydrogen [1-(hydroxymethyl)-2,3,4,5,6-pentamethyl-1-(2,3,5,6-tetrafluoropyridin-4-uid-4-yl)-1-iridapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-diene-1,1,1-tris(ylium)-2-uid-1-yl]methanuidoylolate
null
null
null
InChI=1S/C20H24N4O4S/c1-3-10-22-17-8-4-7-16-15(17)6-5-9-19(16)29(26,27)24-18(20(25)28-2)11-14-12-21-13-23-14/h4-9,12-13,18,22,24H,3,10-11H2,1-2H3,(H,21,23)/t18-/m0/s1
BEKOARDWPXACJG-SFHVURJKSA-N
CCCNC1=CC=CC2=C1C=CC=C2[S](=O)(=O)N[C@@H](CC1=CN=CN1)C(=O)OC
C20H24N4O4S
null
null
methyl (2S)-3-(1H-imidazol-5-yl)-2-[5-(propylamino)naphthalene-1-sulfonamido]propanoate
null
null
null
InChI=1S/C24H31N3O3/c1-4-19-20(5-2)27-21(14-15-25-26-16-17-10-8-7-9-11-17)22(18-12-13-18)23(19)30-24(28)29-6-3/h7-11,15,18,26H,4-6,12-14,16H2,1-3H3
BEKOOBNIQDKPPT-UHFFFAOYSA-N
CCOC(=O)OC1=C(CC)C(CC)=NC(CC=NNCC2=CC=CC=C2)=C1C1CC1
C24H31N3O3
null
null
2-[2-(2-benzylhydrazin-1-ylidene)ethyl]-3-cyclopropyl-5,6-diethylpyridin-4-yl ethyl carbonate
null
null
null
InChI=1S/C20H17Cl2N7O4/c1-28-20(30)29(27-26-28)13-5-4-6-14(31-2)12(13)10-33-16-8-7-11(19(25-16)32-3)17-18(22)24-15(21)9-23-17/h4-9H,10H2,1-3H3
BEKRLAHWWFMRFD-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C(OC)=N1)C1=NC=C(Cl)N=C1Cl
C20H17Cl2N7O4
null
null
1-[2-({[5-(3,5-dichloropyrazin-2-yl)-6-methoxypyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H21N9O4S/c1-32-22(35)19(11-29-24(32)38-13-25(12-26)7-8-25)21-23(39(27,36)37)33-9-6-17(10-20(33)31-21)16-2-4-18(5-3-16)34-15-28-14-30-34/h2-6,9-11,14-15H,7-8,13H2,1H3,(H2,27,36,37)
BEKSKGAJNFJKMP-UHFFFAOYSA-N
CN1C(=O)C(=CN=C1OCC1(CC1)C#N)C1=C(N2C=CC(=CC2=N1)C1=CC=C(C=C1)N1C=NC=N1)[S](N)(=O)=O
C25H21N9O4S
null
null
2-{2-[(1-cyanocyclopropyl)methoxy]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl}-7-[4-(1H-1,2,4-triazol-1-yl)phenyl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C14H15NO4S/c1-18-10-5-3-9(4-6-10)11(19-2)7-12-13(14(16)17)15-8-20-12/h3-6,8,11H,7H2,1-2H3,(H,16,17)
BEKUEXWPSPHRQH-UHFFFAOYSA-N
COC(CC1=C(N=CS1)C(O)=O)C1=CC=C(OC)C=C1
C14H15NO4S
null
null
5-[2-methoxy-2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
null
null
null
InChI=1S/C21H20F2N8O3/c1-4-33-18-10-24-15(8-25-18)20-26-9-17(12(2)27-20)34-11-14-13(19(22)23)6-5-7-16(14)31-21(32)30(3)28-29-31/h5-10,19H,4,11H2,1-3H3
BELCBOHSTLGVOS-UHFFFAOYSA-N
CCOC1=CN=C(C=N1)C1=NC=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C(C)=N1
C21H20F2N8O3
null
null
1-[3-(difluoromethyl)-2-({[2-(5-ethoxypyrazin-2-yl)-4-methylpyrimidin-5-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H72N12O16/c1-20(2)12-28(52-36(63)25(45)18-57)40(67)53-30(14-22(5)6)41(68)55-31(15-24-17-47-19-48-24)42(69)50-26(8-10-33(46)58)38(65)56-32(16-35(61)62)43(70)54-29(13-21(3)4)39(66)51-27(9-11-34(59)60)37(64)49-23(7)44(71)72/h17,19-23,25-32,57H,8-16,18,45H2,1-7H3,(H2,46,58)(H,47,48)(H,49,64)(H,50,69)(H,51,66)(H...
BELCWPWICDXEFN-VFSGXJAESA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(O)=O
C44H72N12O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C24H27N7O2/c1-24(2,3)33-23(32)25-8-9-31-16-21(14-29-31)19-11-26-22(27-12-19)18-7-5-6-17(10-18)20-13-28-30(4)15-20/h5-7,10-16H,8-9H2,1-4H3,(H,25,32)
BELKNCMHUGJIGE-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCN1C=C(C=N1)C2=CN=C(N=C2)C3=CC=CC(=C3)C4=CN(N=C4)C
C24H27N7O2
CC(C)(C)OC(=O)NCCN1C=C(C=N1)C2=CN=C(N=C2)C3=CC=CC(=C3)C4=CN(N=C4)C
tert-butyl N-[2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethyl]carbamate
tert-butyl N-[2-(4-{2-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrimidin-5-yl}-1H-pyrazol-1-yl)ethyl]carbamate
null
{"wo":1,"ep":1}
null
InChI=1S/C27H32N8O4/c1-17(2)29-16-23(36)33(3)21-9-11-34(12-10-21)32-26(37)25-30-24(27(38)39-4)31-35(25)22-14-19-8-6-5-7-18(19)13-20(22)15-28/h5-8,13-14,17,21,29H,9-12,16H2,1-4H3,(H,32,37)
BELMVZJEEBFGGT-UHFFFAOYSA-N
COC(=O)C1=NN(C(=N1)C(=O)NN1CCC(CC1)N(C)C(=O)CNC(C)C)C1=CC2=C(C=CC=C2)C=C1C#N
C27H32N8O4
null
null
methyl 1-(3-cyanonaphthalen-2-yl)-5-[(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}piperidin-1-yl)carbamoyl]-1H-1,2,4-triazole-3-carboxylate
null
null
null
InChI=1S/C25H30N4O4S/c1-16-10-18(13-26-12-16)23-27-14-21(25(32)33-20-7-5-6-19(30)11-20)24(31)29(23)9-4-3-8-22-28-17(2)15-34-22/h10-14,17,22,28H,3-9,15H2,1-2H3
BELRPTXMUOZAAM-UHFFFAOYSA-N
CC1CSC(CCCCN2C(=O)C(=CN=C2C2=CN=CC(C)=C2)C(=O)OC2=CC(=O)CCC2)N1
C25H30N4O4S
null
null
3-oxocyclohex-1-en-1-yl 1-[4-(4-methyl-1,3-thiazolidin-2-yl)butyl]-2-(5-methylpyridin-3-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C35H37N5O10S5/c1-26-6-16-31(17-7-26)51(41,42)36-38(53(45,46)33-20-10-28(3)11-21-33)40(55(49,50)35-24-14-30(5)15-25-35)39(54(47,48)34-22-12-29(4)13-23-34)37-52(43,44)32-18-8-27(2)9-19-32/h6-25,36-37H,1-5H3
BELSBFLRVPNJFA-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NN(N(N(N[S](=O)(=O)C1=CC=C(C)C=C1)[S](=O)(=O)C1=CC=C(C)C=C1)[S](=O)(=O)C1=CC=C(C)C=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C35H37N5O10S5
CC1=CC=C(C=C1)S(=O)(=O)NN(N(N(NS(=O)(=O)C1=CC=C(C)C=C1)S(=O)(=O)C1=CC=C(C)C=C1)S(=O)(=O)C1=CC=C(C)C=C1)S(=O)(=O)C1=CC=C(C)C=C1
null
4-methyl-N-[N'-(4-methylbenzenesulfonyl)-N-[N'-(4-methylbenzenesulfonyl)(4-methylphenyl)hydrazinesulfonyl](4-methylphenyl)hydrazinesulfonyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C14H18O3S/c1-4-5-13(17-12(3)15)10-18(16)14-8-6-11(2)7-9-14/h4,6-9,13H,1,5,10H2,2-3H3/t13-,18-/m1/s1
BELWWMSSENSCQN-FZKQIMNGSA-N
CC1=CC=C(C=C1)[S@](=O)C[C@@H](CC=C)OC(=O)C
C14H18O3S
CC1=CC=C(C=C1)S(=O)CC(CC=C)OC(=O)C
[(2R)-1-[(R)-(4-methylphenyl)sulfinyl]pent-4-en-2-yl] acetate
(2R)-1-[(R)-4-methylbenzenesulfinyl]pent-4-en-2-yl acetate
null
null
null
InChI=1S/C27H32O7/c1-2-3-4-5-6-7-8-9-16-33-22-14-11-20-25(30)21-17-18(27(31)32)10-13-23(21)34-26(20)19(22)12-15-24(28)29/h10-11,13-14,17H,2-9,12,15-16H2,1H3,(H,28,29)(H,31,32)
BEMBIACANGICCA-UHFFFAOYSA-N
CCCCCCCCCCOC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O)CCC(=O)O
C27H32O7
CCCCCCCCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
5-(2-carboxyethyl)-6-decoxy-9-oxoxanthene-2-carboxylic acid
5-(2-carboxyethyl)-6-(decyloxy)-9-oxo-9H-xanthene-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0000144","CHEMONTID:0002341","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000204","intermediateNodes":["CHEMONTID:0002817",...
{"cn":2,"ep":2,"fi":1,"us":1}
null
InChI=1S/C18H23ClN2O4/c1-12(2)15(19)9-20-11-21-14-7-6-13(3)16(8-14)25-17(10-23-4)18(22)24-5/h6-8,10-11H,9H2,1-5H3,(H,20,21)/b17-10-
BEMDBTZKPIZYCB-YVLHZVERSA-N
CO\C=C(/OC1=CC(=CC=C1C)N=CNCC(Cl)=C(C)C)C(=O)OC
C18H23ClN2O4
null
null
methyl (2Z)-2-[5-({[(2-chloro-3-methylbut-2-en-1-yl)amino]methylidene}amino)-2-methylphenoxy]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/2C12H23N.2C10H6F4O4S.Ca/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*11-6-3-4(19-10(12,13)14)1-2-5(6)7(8(15)16)9(17)18;/h2*11-13H,1-10H2;2*1-3,7H,(H,15,16)(H,17,18);
BEMDIYQLDBYJFH-UHFFFAOYSA-N
OC(=O)C(C(O)=O)C1=C(F)C=C(SC(F)(F)F)C=C1.OC(=O)C(C(O)=O)C1=C(F)C=C(SC(F)(F)F)C=C1.C1CCC(CC1)NC1CCCCC1.C1CCC(CC1)NC1CCCCC1.[Ca]
C44H58CaF8N2O8S2
null
null
bis(2-{2-fluoro-4-[(trifluoromethyl)sulfanyl]phenyl}propanedioic acid) bis(N-cyclohexylcyclohexanamine) calcium
null
null
null
InChI=1S/C18H17ClN2O4S.C12H20N4O2/c1-5-13(22)25-16-15(18(23)21(3)20-17(16)24-4)14-9(2)26-12-7-6-10(19)8-11(12)14;1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h6-8H,5H2,1-4H3;9H,4-8H2,1-3H3
BEMDRJJZVCJPLA-UHFFFAOYSA-N
CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C.CCC(=O)OC1=C(C2=C(C)SC3=CC=C(Cl)C=C23)C(=O)N(C)N=C1OC
C30H37ClN6O6S
null
null
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione; 5-(5-chloro-2-methyl-1-benzothiophen-3-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C24H17F3N4OS/c1-14-11-15(2)31(30-14)17-7-8-18(16(12-17)13-28)19-5-3-4-6-21(19)29-23(32)22-20(9-10-33-22)24(25,26)27/h3-12H,1-2H3,(H,29,32)
BEMDTLKWINBWOK-UHFFFAOYSA-N
CC1=NN(C(C)=C1)C1=CC(C#N)=C(C=C1)C1=C(NC(=O)C2=C(C=CS2)C(F)(F)F)C=CC=C1
C24H17F3N4OS
null
null
N-[2'-cyano-4'-(3,5-dimethyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C20H21FN2O2/c1-13-3-2-4-15(11-13)17-12-23-20(25)18(17)19(24)22-10-9-14-5-7-16(21)8-6-14/h2-8,11,17-18H,9-10,12H2,1H3,(H,22,24)(H,23,25)
BEMGHEDQHGLDGF-UHFFFAOYSA-N
CC1=CC=CC(=C1)C1CNC(=O)C1C(=O)NCCC1=CC=C(F)C=C1
C20H21FN2O2
null
null
N-[2-(4-fluorophenyl)ethyl]-4-(3-methylphenyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C30H38BrFN2O4/c1-3-5-7-22(8-6-4-2)34(23-11-12-27(32)26(31)16-23)29(35)19-33-17-24(25(18-33)30(36)37)21-10-9-20-13-14-38-28(20)15-21/h9-12,15-16,22,24-25H,3-8,13-14,17-19H2,1-2H3,(H,36,37)/t24-,25+/m1/s1
BEMMADWEMUFALK-RPBOFIJWSA-N
CCCCC(CCCC)N(C(=O)CN1C[C@@H]([C@H](C1)C1=CC=C2CCOC2=C1)C(O)=O)C1=CC(Br)=C(F)C=C1
C30H38BrFN2O4
null
null
(3R,4S)-1-{[(3-bromo-4-fluorophenyl)(nonan-5-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C21H17N3O3S3/c1-3-15-17(14-9-4-11(2)27-14)22-20(29-15)23-18(25)13-7-5-12(6-8-13)10-16-19(26)24-21(28)30-16/h4-10H,3H2,1-2H3,(H,22,23,25)(H,24,26,28)
BEMNTRRPCBALDO-UHFFFAOYSA-N
CCC1=C(N=C(NC(=O)C2=CC=C(C=C3SC(=S)NC3=O)C=C2)S1)C1=CC=C(C)O1
C21H17N3O3S3
null
null
N-[5-ethyl-4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
null
null
null
InChI=1S/C8H20NO3PS/c1-5-11-13(10,12-6-2)9-7-14-8(3)4/h8H,5-7H2,1-4H3,(H,9,10)
BEMOFXHURBBJDZ-UHFFFAOYSA-N
CCO[P](=O)(NCSC(C)C)OCC
C8H20NO3PS
null
null
(diethoxyphosphoryl)[(propan-2-ylsulfanyl)methyl]amine
null
null
null
InChI=1S/C16H12Cl2O4.Ca/c1-8-3-2-4-10(11-7-9(17)5-6-12(11)18)13(8)14(15(19)20)16(21)22;/h2-7,14H,1H3,(H,19,20)(H,21,22);
BEMPKHFPZXKONK-UHFFFAOYSA-N
[Ca].CC1=CC=CC(C2=C(Cl)C=CC(Cl)=C2)=C1C(C(O)=O)C(O)=O
C16H12CaCl2O4
null
null
2-{2',5'-dichloro-3-methyl-[1,1'-biphenyl]-2-yl}propanedioic acid calcium
null
null
null
InChI=1S/C18H19N7O7S2/c1-18(2)31-9-11-7-19-24(14(11)10-32-18)8-15-21-22-17(33-15)20-16(26)23-34(29,30)13-5-3-12(4-6-13)25(27)28/h3-7H,8-10H2,1-2H3,(H2,20,22,23,26)
BEMPPJGNWNXAAS-UHFFFAOYSA-N
CC1(C)OCC2=C(CO1)N(CC1=NN=C(NC(=O)N[S](=O)(=O)C3=CC=C(C=C3)[N](=O)=O)S1)N=C2
C18H19N7O7S2
null
null
3-[5-({6,6-dimethyl-1H,4H,6H,8H-[1,3]dioxepino[5,6-c]pyrazol-1-yl}methyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrobenzenesulfonyl)urea
null
null
null
InChI=1S/C102H42N3O15.3BrH/c106-88(115-19-16-103-10-4-1-5-11-103)100-91(109)118-25-22-112-31-28-32-30-33(29-31)114-24-27-120-93(111)102(90(108)117-21-18-105-14-8-3-9-15-105)96-78-60-51-42-36-38-34-37-35-39(36)45-50-41(35)46-52-43(37)49-40(34)47-53(44(38)51)62(78)68-55(47)64-58(49)76-61(52)67-56(46)65-59(50)77-63-54(45)...
BEMQUVFDYALCNL-UHFFFAOYSA-K
[Br-].[Br-].[Br-].O=C(OCC[N+]1=CC=CC=C1)C12C(=O)OCCOC3=CC4=CC(OCCOC(=O)C5(C(=O)OCC[N+]6=CC=CC=C6)C67C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%17=C%15C%15=C%17C%14=C%14C%13=C%13C%11=C%11C%22=C%13C%13=C%14C%14=C%17C%17=C%23C%24=C%14C1%13C21C%22=C(C2=C1C%24=C1C%13=C2C56C(=C%19C8=C%18C%10=C%12%16)C%13=C%...
C102H42Br3N3O15
[Br-].[Br-].[Br-].O=C(OCC[N+]1=CC=CC=C1)C12C(=O)OCCOC3=CC4=CC(OCCOC(=O)C5(C(=O)OCC[N+]6=CC=CC=C6)C67C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%17=C%15C%15=C%17C%14=C%14C%13=C%13C%11=C%11C%22=C%13C%13=C%14C%14=C%17C%17=C%23C%24=C%14C1%13C21C%22=C(C2=C1C%24=C1C%13=C2C56C(=C%19C8=C%18C%10=C%12%16)C%13=C%...
null
1-{2-[11,25,79-trioxo-26,78-bis({[2-(pyridin-1-ium-1-yl)ethoxy]carbonyl})-12,15,21,24,80,83-hexaoxaheptatriacontacyclo[16.16.49.1¹⁶,²⁰.0²,²⁸.0³,⁸.0⁴,²⁷.0⁵,⁶⁷.0⁶,⁷⁷.0⁷,⁴⁷.0⁹,³⁵.0⁹,⁴⁶.0¹⁰,³⁵.0²⁶,⁶⁵.0²⁷,⁶⁵.0²⁹,³³.0³⁰,⁶⁴.0³¹,⁵⁷.0³²,³⁹.0³⁴,³⁷.0³⁶,⁴⁴.0³⁸,⁴².0⁴⁰,⁵⁶.0⁴¹,⁵³.0⁴³,⁵¹.0⁴⁵,⁵⁰.0⁴⁸,⁷⁶.0⁴⁹,⁷⁴.0⁵²,⁷³.0⁵⁴,⁷².0⁵⁵,⁵⁹.0⁵⁸,⁶...
null
null
null
InChI=1S/C21H20F3N7O6S/c1-12-8-18(26-30(12)13-9-17(19(36-4)25-10-13)38(33,34)21(22,23)24)37-11-14-15(6-5-7-16(14)35-3)31-20(32)29(2)27-28-31/h5-10H,11H2,1-4H3
BEMQVQZNSVTYHF-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C(C)=C1)C1=CN=C(OC)C(=C1)[S](=O)(=O)C(F)(F)F
C21H20F3N7O6S
null
null
1-[3-methoxy-2-({[1-(6-methoxy-5-trifluoromethanesulfonylpyridin-3-yl)-5-methyl-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C39H35F5N8O/c1-4-22-25(40)10-9-19-12-20(45)13-24(28(19)22)29-31(41)33-30-35(32(29)42)51(3)26-14-27(26)52(34(18-7-8-18)23-6-5-11-47-36(23)46)37(30)49-38(48-33)53-16-21-15-39(43,44)17-50(21)2/h1,5-6,9-13,18,21,26-27,34H,7-8,14-17,45H2,2-3H3,(H2,46,47)
BEMTUUGLRUIKJD-UHFFFAOYSA-N
CN1CC(F)(F)CC1COC1=NC2=C(F)C(=C(F)C3=C2C(=N1)N(C(C1CC1)C1=C(N)N=CC=C1)C1CC1N3C)C1=CC(N)=CC2=C1C(C#C)=C(F)C=C2
C39H35F5N8O
null
null
3-{[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-3-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-difluoro-10-methyl-2,4,10,14-tetraazatetracyclo[7.5.1.0⁵,¹⁵.0¹¹,¹³]pentadeca-1,3,5,7,9(15)-pentaen-14-yl](cyclopropyl)methyl}pyridin-2-amine
null
null
null
InChI=1S/C16H14N2O2S/c1-20-10-6-7-14-12(8-10)16(21-9-15(17)19)11-4-2-3-5-13(11)18-14/h2-8H,9H2,1H3,(H2,17,19)
BEMUHURMJAZCTN-UHFFFAOYSA-N
COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)SCC(=O)N
C16H14N2O2S
COC1=CC2=C(C3=CC=CC=C3N=C2C=C1)SCC(=O)N
2-(2-methoxyacridin-9-yl)sulfanylacetamide
2-[(2-methoxyacridin-9-yl)sulfanyl]acetamide
null
null
null
InChI=1S/C22H19ClF2N6O4S/c1-12-5-4-6-17(31-22(32)30(2)28-29-31)15(12)10-34-21(36-3)27-26-19(35-20(24)25)16-11-33-18-8-7-13(23)9-14(16)18/h4-9,11,20H,10H2,1-3H3
BEMVTUYJZMVOGZ-UHFFFAOYSA-N
CSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=COC2=CC=C(Cl)C=C12
C22H19ClF2N6O4S
null
null
1-(2-{[({[(5-chloro-1-benzofuran-3-yl)(difluoromethoxy)methylidene]amino}imino)(methylsulfanyl)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29N3O10/c1-4-30-9-15(28-29-30)10-39-27-12-34-25(16-5-20-21(36-13-35-20)6-18(16)31-2)17(27)11-33-26(27)40-24-8-23-22(37-14-38-23)7-19(24)32-3/h5-9,17,25-26H,4,10-14H2,1-3H3/t17-,25-,26+,27-/m1/s1
BEMYEMBCPGWTME-UYAJKDERSA-N
[H][C@]12CO[C@@H](OC3=C(OC)C=C4OCOC4=C3)[C@]1(CO[C@@H]2C1=C(OC)C=C2OCOC2=C1)OCC1=CN(CC)N=N1
C27H29N3O10
null
null
4-({[(1S,3aS,4S,6aR)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)oxy]-hexahydrofuro[3,4-c]furan-3a-yl]oxy}methyl)-1-ethyl-1H-1,2,3-triazole
null
null
null
InChI=1S/C26H23N3O5S/c27-15-17-7-9-19(10-8-17)26-22(18-5-2-1-3-6-18)23(35(32,33)29-13-4-14-29)24(30)25(26,31)20-11-12-28-16-21(20)34-26/h1-3,5-12,16,22-24,30-31H,4,13-14H2/t22-,23-,24-,25+,26+/m1/s1
BEMYZDUTODIXAB-OYHZZYGJSA-N
O[C@@H]1[C@@H]([C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC=C3[C@]12O)C1=CC=C(C=C1)C#N)[S](=O)(=O)N1CCC1
C26H23N3O5S
null
null
4-[(2S,3S,4R,5S,6R)-4-(azetidine-1-sulfonyl)-2,3-dihydroxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C25H26F3N7O2S2/c1-12-20(39-13(2)31-12)18-11-38-23(33-18)34-19-10-29-17(9-30-19)21(36)32-14-7-15-3-4-16(8-14)35(15)22(37)24(5-6-24)25(26,27)28/h9-11,14-16H,3-8H2,1-2H3,(H,32,36)(H,30,33,34)/t14-,15+,16-
BEMZVRBGXISBEB-MUJYYYPQSA-N
[H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)C1=NC=C(NC3=NC(=CS3)C3=C(C)N=C(C)S3)N=C1)N2C(=O)C1(CC1)C(F)(F)F
C25H26F3N7O2S2
null
null
5-{[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino}-N-[(1R,3R,5S)-8-[1-(trifluoromethyl)cyclopropanecarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazine-2-carboxamide
null
null
null
InChI=1S/C25H37N3O2S/c1-17-10-18(2)14-27(13-17)8-5-9-30-21-6-7-22-23(12-21)31-24(26-22)25(29)28-15-19(3)11-20(4)16-28/h6-7,12,17-20H,5,8-11,13-16H2,1-4H3
BENHWQGCCAZWDJ-UHFFFAOYSA-N
CC1CC(C)CN(CCCOC2=CC=C3N=C(SC3=C2)C(=O)N2CC(C)CC(C)C2)C1
C25H37N3O2S
CC1CC(C)CN(CCCOC2=CC=C3N=C(SC3=C2)C(=O)N2CC(C)CC(C)C2)C1
null
6-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-1,3-benzothiazole
null
null
null
InChI=1S/C25H26N6O5S2/c1-26-20-12-10-17(36-3)13-21(20)31-22(14-24(30-31)37(4)33)25(32)29-16-9-11-19(28-15-16)18-7-5-6-8-23(18)38(34,35)27-2/h5-15,26-27H,1-4H3,(H,29,32)
BENJLAJWKHLBCX-UHFFFAOYSA-N
CNC1=C(C=C(OC)C=C1)N1N=C(C=C1C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)[S](=O)(=O)NC)[S](C)=O
C25H26N6O5S2
null
null
3-methanesulfinyl-1-[5-methoxy-2-(methylamino)phenyl]-N-{6-[2-(methylsulfamoyl)phenyl]pyridin-3-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H26N2O/c1-4-5-11-17-16(19)12-15(13-18(2)3)14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,17,19)
BENLBJCTJRUPGV-UHFFFAOYSA-N
CCCCNC(=O)CC(CN(C)C)C1=CC=CC=C1
C16H26N2O
null
null
N-butyl-4-(dimethylamino)-3-phenylbutanamide
null
null
null
InChI=1S/C3H5N5/c4-1-7-2-8-3(5)6/h2H,(H4,5,6,7,8)
BENOEKFFEGDRDD-UHFFFAOYSA-N
C(=NC#N)N=C(N)N
C3H5N5
C(=NC#N)N=C(N)N
N'-cyano-N-(diaminomethylidene)methanimidamide
N-[(cyanoimino)methyl]guanidine
null
null
null
InChI=1S/C18H18N3O.C7H8O3S/c1-19-13-8-4-5-9-14(13)20(2)17(19)12-18-21(3)15-10-6-7-11-16(15)22-18;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
BENQJTKUGTYPTD-UHFFFAOYSA-M
CC1=CC=C(C=C1)[S]([O-])(=O)=O.CN1C(=CC2=[N+](C)C3=CC=CC=C3O2)N(C)C2=CC=CC=C12
C25H25N3O4S
null
null
2-[(1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C18H13F5N2O4/c1-27-10-7-24-16(25-8-10)29-12-4-3-11(19)13-14(12)17(20,9-28-15(13)26)5-2-6-18(21,22)23/h2-4,6-8H,5,9H2,1H3
BENZBPNJVAUQMG-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(C(=O)OCC3(F)CC=CC(F)(F)F)=C(F)C=C2)N=C1
C18H13F5N2O4
null
null
4,8-difluoro-5-[(5-methoxypyrimidin-2-yl)oxy]-4-(4,4,4-trifluorobut-2-en-1-yl)-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C21H27ClN2.2ClH/c1-16-6-8-17(9-7-16)14-23-20-4-2-3-5-21(20)24-15-18-10-12-19(22)13-11-18;;/h6-13,20-21,23-24H,2-5,14-15H2,1H3;2*1H
BEOKPOLHEIMEPK-UHFFFAOYSA-N
CC1=CC=C(C=C1)CNC2CCCCC2NCC3=CC=C(C=C3)Cl.Cl.Cl
C21H29Cl3N2
CC1=CC=C(C=C1)CNC2CCCCC2NCC3=CC=C(C=C3)Cl.Cl.Cl
2-N-[(4-chlorophenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
N1-[(4-chlorophenyl)methyl]-N2-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine dihydrochloride
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0001091","CHEMONTID:0002674","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0002228","CHEMONTID:0001516","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000185","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C19H19F2N3.C14H5Cl6NO3/c1-11-6-5-7-12(2)18(11)22-19-17(13(3)23-24(19)4)15-9-8-14(20)10-16(15)21;15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h5-10,22H,1-4H3;1-3H,(H,21,22)(H,23,24)
BEOMOJCQDXCOQW-UHFFFAOYSA-N
CN1N=C(C)C(=C1NC1=C(C)C=CC=C1C)C1=C(F)C=C(F)C=C1.OC(=O)C1=C(C(=O)NC2=C(Cl)C(Cl)=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl
C33H24Cl6F2N4O3
null
null
2,3,4,5-tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid; 4-(2,4-difluorophenyl)-N-(2,6-dimethylphenyl)-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/C18H21N3O2/c1-11(2)7-8-18-13(12-5-3-4-6-14(12)20-18)9-15-17(23)19-10-16(22)21(15)18/h3-7,13,15,20H,8-10H2,1-2H3,(H,19,23)/t13-,15-,18-/m0/s1
BEONTARWOAEJHG-YEWWUXTCSA-N
[H][C@@]12C[C@@]3([H])C4=CC=CC=C4N[C@@]3(CC=C(C)C)N1C(=O)CNC2=O
C18H21N3O2
null
null
(1S,7S,9S)-1-(3-methylbut-2-en-1-yl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione
null
null
null
InChI=1S/C16H13F2N3O2/c1-10-8-20-15(21-9-10)23-14-12(17)3-2-11-4-5-16(18,13(11)14)22-7-6-19/h2-3,8-9H,4-5,7H2,1H3
BEORRYFGIONEBH-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(CCC3(F)OCC#N)=CC=C2F)N=C1
C16H13F2N3O2
null
null
2-({1,6-difluoro-7-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-1-yl}oxy)acetonitrile
null
null
null
InChI=1S/C27H36ClN3O4/c1-18(2)25(30-27(34)29-23-6-4-5-21(16-23)26(33)35-3)24(32)17-31-13-11-20(12-14-31)15-19-7-9-22(28)10-8-19/h4-10,16,18,20,24-25,32H,11-15,17H2,1-3H3,(H2,29,30,34)
BEOWTKKEOIUUPI-UHFFFAOYSA-N
COC(=O)C1=CC=CC(NC(=O)NC(C(C)C)C(O)CN2CCC(CC3=CC=C(Cl)C=C3)CC2)=C1
C27H36ClN3O4
null
null
methyl 3-{[(1-{4-[(4-chlorophenyl)methyl]piperidin-1-yl}-2-hydroxy-4-methylpentan-3-yl)carbamoyl]amino}benzoate
null
null
null
InChI=1S/C14H16F9IO4/c1-3-27-9(25)8(10(26)28-4-2)5-7(24)6-11(15,16)12(17,18)13(19,20)14(21,22)23/h7-8H,3-6H2,1-2H3
BEOZLGRKORVKQM-UHFFFAOYSA-N
CCOC(=O)C(CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
C14H16F9IO4
null
null
1,3-diethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)propanedioate
null
null
null
InChI=1S/C19H16ClFN6O3S2/c1-10-12(6-11(7-22-10)32(3)29)16-9-31-18(23-16)30-8-13-14(20)4-5-15(21)17(13)27-19(28)26(2)24-25-27/h4-7,9H,8H2,1-3H3
BEPICKTXNJZNIK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(C)N=CC(=C2)[S](C)=O)C(Cl)=CC=C1F
C19H16ClFN6O3S2
null
null
1-[3-chloro-6-fluoro-2-({[4-(5-methanesulfinyl-2-methylpyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29N2.2C16H19N2.Ir/c1-5-26-15-9-10-16-27(26,6-2)24-18(4)28-25-20-12-8-7-11-19(20)22-17(3)13-14-21(26)23(22)29(24)25;2*1-11-10-14-16(4,5)15(2,3)12-8-6-7-9-13(12)18(14)17-11;/h7-8,11,13-14H,5-6,9-10,15-16H2,1-4H3;2*6-8,10H,1-5H3;/q3*-1;+3/i4D3;;;
BEPJVNGSQNAGDH-AEIRQOJKSA-N
[2H]C([2H])([2H])C1=C2N3C4=[N]1[Ir+3]15([C-]6=CC=CC7=C6N6C(=CC(C)=[N]16)C(C)(C)C7(C)C)([C-]1=CC=CC6=C1N1C(=CC(C)=[N]51)C(C)(C)C6(C)C)[C-]1=CC=CC(=C41)C1=C(C)C=CC(=C31)C1(CC)CCCCC21CC
C59H67IrN6
null
null
null
null
null
null
InChI=1S/C8H11N.FH.H2O/c1-7(9)8-5-3-2-4-6-8;;/h2-7H,9H2,1H3;1H;1H2/t7-;;/m1../s1
BEPMCXWHTRFHMF-XCUBXKJBSA-N
O.F.C[C@@H](N)C1=CC=CC=C1
C8H14FNO
CC(C1=CC=CC=C1)[NH3+].O.[F-]
[(1R)-1-phenylethyl]azanium;fluoride;hydrate
(1R)-1-phenylethan-1-amine hydrate hydrofluoride
null
null
null
InChI=1S/C23H32FNO5/c1-23(2,3)29-22(27)25-21(17-7-5-4-6-8-17)28-14-13-19(30-25)15-20(26)16-9-11-18(24)12-10-16/h9-12,17,19,21H,4-8,13-15H2,1-3H3/t19-,21+/m0/s1
BEPNCOBWFBQULN-PZJWPPBQSA-N
CC(C)(C)OC(=O)N1[C@H](OCC[C@H](O1)CC(=O)C2=CC=C(C=C2)F)C3CCCCC3
C23H32FNO5
CC(C)(C)OC(=O)N1C(OCCC(O1)CC(=O)C2=CC=C(C=C2)F)C3CCCCC3
tert-butyl (3R,7S)-3-cyclohexyl-7-[2-(4-fluorophenyl)-2-oxoethyl]-1,4,2-dioxazepane-2-carboxylate
tert-butyl (3R,7S)-3-cyclohexyl-7-[2-(4-fluorophenyl)-2-oxoethyl]-1,4,2-dioxazepane-2-carboxylate
null
null
null
InChI=1S/C12H16ClNS.C6H3N3O7/c13-11-4-6-12(7-5-11)15-10-14-8-2-1-3-9-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7H,1-3,8-10H2;1-2,10H
BEPPKSUVHXLOFK-UHFFFAOYSA-N
ClC1=CC=C(SCN2CCCCC2)C=C1.OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O
C18H19ClN4O7S
null
null
1-{[(4-chlorophenyl)sulfanyl]methyl}piperidine; 2,4,6-trinitrophenol
null
null
null
InChI=1S/C23H23N3O3.HI/c27-20-11-5-2-8-16(20)14-24-25-19(15-26-12-6-1-7-13-26)21-22(28)17-9-3-4-10-18(17)23(21)29;/h2-5,8-11,14,21,27H,1,6-7,12-13,15H2;1H
BEPQVDDLQZRSSN-UHFFFAOYSA-N
I.OC1=C(C=NN=C(CN2CCCCC2)C2C(=O)C3=CC=CC=C3C2=O)C=CC=C1
C23H24IN3O3
null
null
2-(1-{2-[(2-hydroxyphenyl)methylidene]hydrazin-1-ylidene}-2-(piperidin-1-yl)ethyl)-2,3-dihydro-1H-indene-1,3-dione hydroiodide
null
null
null
InChI=1S/C27H28N6O5S/c1-33-24-16-18(14-15-21(24)22(31-33)12-7-9-19-8-5-6-13-25(28)30-19)26(34)29-17-23(27(35)36)32-39(37,38)20-10-3-2-4-11-20/h2-6,8,10-11,13-16,23,28,32H,7,9,12,17H2,1H3,(H,29,34)(H,35,36)
BEPQWXIQGMKBQI-UHFFFAOYSA-N
CN1N=C(CCCC2=NC(=N)C=CC=C2)C2=CC=C(C=C12)C(=O)NCC(N[S](=O)(=O)C1=CC=CC=C1)C(O)=O
C27H28N6O5S
CN1N=C(CCCC2=NC(=N)C=CC=C2)C2=CC=C(C=C12)C(=O)NCC(NS(=O)(=O)C1=CC=CC=C1)C(O)=O
null
2-benzenesulfonamido-3-({3-[3-(2-imino-2H-azepin-7-yl)propyl]-1-methyl-1H-indazol-6-yl}formamido)propanoic acid
null
null
null
InChI=1S/C12H29N3/c13-9-3-1-6-12(8-5-11-15)7-2-4-10-14/h12H,1-11,13-15H2
BEPXLHRGALDXCR-UHFFFAOYSA-N
C(CCN)CC(CCCCN)CCCN
C12H29N3
C(CCN)CC(CCCCN)CCCN
5-(3-aminopropyl)nonane-1,9-diamine
5-(3-aminopropyl)nonane-1,9-diamine
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0000469","intermediateNodes":["CHEMONTID:0002450"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0002449","substituents":["Hydrocarbon derivative","Primary aliphatic amine","Aliphatic acyclic c...
{"us":1}
null
InChI=1S/C52H78N10O11/c1-27(2)24-37-46(66)60-39(28(3)4)47(67)54-32(11)43(63)58-42(31(9)10)50(70)61-41(30(7)8)48(68)55-35(20-16-17-23-62(12)51(71)34-21-22-36(52(72)73)53-26-34)44(64)59-40(29(5)6)49(69)57-38(45(65)56-37)25-33-18-14-13-15-19-33/h13-15,18-19,21-22,26-32,35,37-42H,16-17,20,23-25H2,1-12H3,(H,54,67)(H,55,68)(...
BEQAPKNATAWTNU-DJMPBZJDSA-N
CC(C)C[C@@H]1NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN(C)C(=O)C2=CN=C(C=C2)C(O)=O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C
C52H78N10O11
null
null
5-({4-[(2S,5S,8R,11S,14S,17R,20R,23R)-8-benzyl-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-5,14,20,23-tetrakis(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2-yl]butyl}(methyl)carbamoyl)pyridine-2-carboxylic acid
null
null
null