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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/C24H25F2N3O/c1-23(2)12-16(9-17(30)13-23)27-22-20(19-8-7-14-5-3-4-6-18(14)19)21(28-29-22)15-10-24(25,26)11-15/h3-6,8-9,15H,7,10-13H2,1-2H3,(H2,27,28,29)
AGISTKCVDDDSEK-UHFFFAOYSA-N
CC1(C)CC(=O)C=C(C1)NC1=NNC(C2CC(F)(F)C2)=C1C1=CCC2=CC=CC=C12
C24H25F2N3O
null
null
3-{[5-(3,3-difluorocyclobutyl)-4-(1H-inden-3-yl)-1H-pyrazol-3-yl]amino}-5,5-dimethylcyclohex-2-en-1-one
null
null
null
InChI=1S/C24H22O5S2/c1-2-29-23(26)24(31(27,28)18-22(25)19-12-6-3-7-13-19)30(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
AGIUESDDKVQOGI-UHFFFAOYSA-N
CCOC(=O)C(=S(C1=CC=CC=C1)C2=CC=CC=C2)S(=O)(=O)CC(=O)C3=CC=CC=C3
C24H22O5S2
CCOC(=O)C(=S(C1=CC=CC=C1)C2=CC=CC=C2)S(=O)(=O)CC(=O)C3=CC=CC=C3
ethyl 2-(diphenyl-lambda4-sulfanylidene)-2-phenacylsulfonylacetate
ethyl 2-(diphenyl-λ⁴-sulfanylidene)-2-(2-oxo-2-phenylethanesulfonyl)acetate
null
null
null
InChI=1S/C22H22ClF3N2O3S/c1-27(32(30,31)13-15-3-5-16(23)6-4-15)17-7-8-19-18(11-17)21(9-2-10-21)12-20(29)28(19)14-22(24,25)26/h3-8,11H,2,9-10,12-14H2,1H3
AGIWFBOMSKPCSD-UHFFFAOYSA-N
CN(C1=CC=C2N(CC(F)(F)F)C(=O)CC3(CCC3)C2=C1)[S](=O)(=O)CC1=CC=C(Cl)C=C1
C22H22ClF3N2O3S
null
null
1-(4-chlorophenyl)-N-methyl-N-[2'-oxo-1'-(2,2,2-trifluoroethyl)-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-quinolin]-6'-yl]methanesulfonamide
null
null
null
InChI=1S/C12H9BrN4OS/c1-16-11(18)8(4-14-12(16)19)9-6-17-5-7(13)2-3-10(17)15-9/h2-6H,1H3,(H,14,19)
AGIXDXCJMLVETN-UHFFFAOYSA-N
CN1C(=S)NC=C(C2=CN3C=C(Br)C=CC3=N2)C1=O
C12H9BrN4OS
null
null
5-{6-bromoimidazo[1,2-a]pyridin-2-yl}-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
null
null
null
InChI=1S/H3N.H2O.Pd.H2.H/h1H3;1H2;;1H;/q;;+1;;/p-1
AGIXFYVDKCIRNP-UHFFFAOYSA-M
[H-][Pd++]1([NH3])([OH-])[H][H]1
H7NOPd
null
null
null
null
null
null
InChI=1S/C24H21FN2O2S/c25-23-11-12-27-17-22(23)20(21(16-26)18-7-3-1-4-8-18)15-24(28)29-13-14-30-19-9-5-2-6-10-19/h1-12,17,20-21H,13-15H2/t20-,21+/m1/s1
AGIYZAYRWXEJIH-VJOGAFQXSA-N
FC1=CC=NC=C1[C@H](CC(=O)OCCSC1=CC=CC=C1)[C@@H](C#N)C1=CC=CC=C1
C24H21FN2O2S
FC1=CC=NC=C1C(CC(=O)OCCSC1=CC=CC=C1)C(C#N)C1=CC=CC=C1
null
2-(phenylsulfanyl)ethyl (3R,4R)-4-cyano-3-(4-fluoropyridin-3-yl)-4-phenylbutanoate
null
null
null
InChI=1S/C51H33B3N6/c1-4-16-49-40(13-1)43-28-34(37-10-7-25-55-31-37)19-22-46(43)52-58(49)53-47-23-20-35(38-11-8-26-56-32-38)29-44(47)41-14-3-6-18-51(41)60(53)54-48-24-21-36(39-12-9-27-57-33-39)30-45(48)42-15-2-5-17-50(42)59(52)54/h1-33H
AGJAGJJXEOHUCG-UHFFFAOYSA-N
B12C3=C(C=C(C=C3)C4=CN=CC=C4)C5=CC=CC=C5N1B6C7=C(C=C(C=C7)C8=CN=CC=C8)C9=CC=CC=C9N6B1N2C2=CC=CC=C2C2=C1C=CC(=C2)C1=CN=CC=C1
C51H33B3N6
B12C3=C(C=C(C=C3)C4=CN=CC=C4)C5=CC=CC=C5N1B6C7=C(C=C(C=C7)C8=CN=CC=C8)C9=CC=CC=C9N6B1N2C2=CC=CC=C2C2=C1C=CC(=C2)C1=CN=CC=C1
6,20,34-tripyridin-3-yl-1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3(8),4,6,9,11,13,17(22),18,20,23,25,27,31(36),32,34,37,39,41-octadecaene
6,20,34-tris(pyridin-3-yl)-1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.0²,¹⁵.0³,⁸.0⁹,¹⁴.0¹⁶,²⁹.0¹⁷,²².0²³,²⁸.0³¹,³⁶.0³⁷,⁴²]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
null
null
null
InChI=1S/C48H26N2O2/c1-3-18-39-34(9-1)43-29(11-7-20-41(43)51-39)27-21-23-28(24-22-27)49-36-15-6-12-30-31-13-5-14-32-33-25-26-42-45(35-10-2-4-19-40(35)52-42)48(33)50(47(31)32)38-17-8-16-37(49)46(38)44(30)36/h1-26H
AGJAUAPIGWYVIU-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C(C=CC=C12)C1=CC=C(C=C1)N1C2=C3C4=C1C=CC=C4C1=C4N(C5=C(C=CC6=C5C5=CC=CC=C5O6)C4=CC=C1)C3=CC=C2
C48H26N2O2
null
null
33-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}phenyl)-23-oxa-1,33-diazanonacyclo[16.13.1.1⁶,⁹.0²,⁷.0⁸,¹³.0¹⁴,³².0¹⁹,³¹.0²²,³⁰.0²⁴,²⁹]tritriaconta-2,4,6,8,10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene
null
null
null
InChI=1S/C13H24Si/c1-5-9-10-11-12-13-14(6-2,7-3)8-4/h1,12-13H,6-11H2,2-4H3/b13-12-
AGJCXICTEUMSSD-SEYXRHQNSA-N
CC[Si](CC)(CC)/C=C\CCCC#C
C13H24Si
CC[Si](CC)(CC)C=CCCCC#C
triethyl-[(Z)-hept-1-en-6-ynyl]silane
triethyl[(1Z)-hept-1-en-6-yn-1-yl]silane
null
null
null
InChI=1S/C35H50N4O13S2/c1-9-47-30(40)25-14-12-17-39(23-25)53(43,44)28-15-10-11-16-29(28)54(45,46)52-27-21-24(2)20-26(22-27)48-18-13-19-49-38-31(36-32(41)50-34(3,4)5)37-33(42)51-35(6,7)8/h10-11,15-16,20-22,25H,9,12-14,17-19,23H2,1-8H3,(H2,36,37,38,41,42)
AGJHUCIDZSOZCZ-UHFFFAOYSA-N
CCOC(=O)C1CCCN(C1)[S](=O)(=O)C1=C(C=CC=C1)[S](=O)(=O)OC1=CC(OCCCON=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=CC(C)=C1
C35H50N4O13S2
CCOC(=O)C1CCCN(C1)S(=O)(=O)C1=C(C=CC=C1)S(=O)(=O)OC1=CC(OCCCON=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=CC(C)=C1
null
ethyl 1-[2-({3-[3-({[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}oxy)propoxy]-5-methylphenoxy}sulfonyl)benzenesulfonyl]piperidine-3-carboxylate
null
null
null
InChI=1S/C29H41NO/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-28-25(3)29(24(2)26(4)30-28)31-23-27-20-17-16-18-21-27/h16-18,20-21H,5-8,11-15,19,22-23H2,1-4H3
AGJHVJUFLXRHLC-UHFFFAOYSA-N
CCCCCC#CCCCCCCCC1=C(C)C(OCC2=CC=CC=C2)=C(C)C(C)=N1
C29H41NO
null
null
4-(benzyloxy)-2,3,5-trimethyl-6-(tetradec-8-yn-1-yl)pyridine
null
null
null
InChI=1S/C11H11ClNO3P/c1-15-17(14,16-2)11-6-3-8-7-9(12)4-5-10(8)13-11/h3-7H,1-2H3
AGJJTGXEXKZFIW-UHFFFAOYSA-N
CO[P](=O)(OC)C1=NC2=C(C=C1)C=C(Cl)C=C2
C11H11ClNO3P
null
null
dimethyl (6-chloroquinolin-2-yl)phosphonate
null
null
null
InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9)
AGJMDETXSYICGZ-UHFFFAOYSA-N
C1=C(C=C(N=C1N)Cl)Cl
C5H4Cl2N2
C1=C(C=C(N=C1N)Cl)Cl
4,6-dichloropyridin-2-amine
null
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000283","CHEMONTID:0004532","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Polyhalopyridine","Aminopyridine","2-halopyridine","Aryl chloride","Aryl hal...
{"de":1,"sv":1,"tw":4,"in":3,"jp":13,"za":1,"cn":14,"ep":24,"cr":1,"sg":1,"wo":25,"ea":3,"ca":17,"us":60}
null
InChI=1S/C51H32N4O/c1-5-16-33(17-6-1)37-28-29-40-39-24-13-14-27-45(39)55(46(40)30-37)51-53-49(36-22-11-4-12-23-36)52-50(54-51)44-32-47-43(31-42(44)35-20-9-3-10-21-35)41-26-15-25-38(48(41)56-47)34-18-7-2-8-19-34/h1-32H
AGJMHATYVUSIHM-UHFFFAOYSA-N
O1C2=CC(C3=NC(=NC(=N3)C3=CC=CC=C3)N3C4=CC=CC=C4C4=CC=C(C=C34)C3=CC=CC=C3)=C(C=C2C2=CC=CC(=C12)C1=CC=CC=C1)C1=CC=CC=C1
C51H32N4O
null
null
9-(4-{4,10-diphenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-9H-carbazole
null
null
null
InChI=1S/C20H26N2O2/c1-19(2,3)21-17(23)15-11-7-10-14-13(15)9-8-12-16(14)18(24)22-20(4,5)6/h7-12H,1-6H3,(H,21,23)(H,22,24)
AGJOLSXUVQZNPK-UHFFFAOYSA-N
CC(C)(C)NC(=O)C1=CC=CC2=C1C=CC=C2C(=O)NC(C)(C)C
C20H26N2O2
CC(C)(C)NC(=O)C1=CC=CC2=C1C=CC=C2C(=O)NC(C)(C)C
null
N1,N5-di-tert-butylnaphthalene-1,5-dicarboxamide
null
null
null
InChI=1S/C22H24O2/c1-12(2)18-11-20(23)21-13(3)9-19-16-8-6-15(24-4)10-14(16)5-7-17(19)22(18)21/h6,8-10,12,18H,5,7,11H2,1-4H3
AGJVHMNJJWBDDA-UHFFFAOYSA-N
COC1=CC=C2C(CCC3=C4C(CC(=O)C4=C(C)C=C23)C(C)C)=C1
C22H24O2
CC1=C2C(=O)CC(C2=C3CCC4=C(C3=C1)C=CC(=C4)OC)C(C)C
3-methoxy-12-methyl-15-propan-2-yl-6,7,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
7-methoxy-11-methyl-3-(propan-2-yl)-1H,2H,3H,4H,5H-cyclopenta[a]phenanthren-1-one
{"alternativeparents":["CHEMONTID:0001151","CHEMONTID:0000023","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000025","directparent":"CHEMONTID:0000025","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolyc...
null
null
InChI=1S/C46H77NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-36-51-45(48)42-38(4)47-39(5)43(44(42)40-31-33-41(34-32-40)50-35-8-3)46(49)52-37-30-28-26-24-22-20-18-16-14-12-10-7-2/h31-34,44,47H,6-30,35-37H2,1-5H3
AGKAXPNUOCVKFE-UHFFFAOYSA-N
CCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=C(OCCC)C=C1)C(=O)OCCCCCCCCCCCCCC
C46H77NO5
null
null
3,5-ditetradecyl 2,6-dimethyl-4-(4-propoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
null
null
null
InChI=1S/C20H18BrNO3S/c1-3-14-22(26(24,25)17-12-10-16(2)11-13-17)15-6-9-20(23)18-7-4-5-8-19(18)21/h1,4-5,7-8,10-13,20,23H,14-15H2,2H3
AGKCNSKDELGOCB-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CC#C)CC#CC(O)C1=C(Br)C=CC=C1
C20H18BrNO3S
null
null
N-[4-(2-bromophenyl)-4-hydroxybut-2-yn-1-yl]-4-methyl-N-(prop-2-yn-1-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C10H27Si3.C4H8O.Al.3FH.Li/c1-11(2,3)10(12(4,5)6)13(7,8)9;1-2-4-5-3-1;;;;;/h1-9H3;1-4H2;;3*1H;/q-1;;+3;;;;+1/p-3
AGKIQASBDSIDDY-UHFFFAOYSA-K
[Li+][O]1CCCC1.C[Si](C)(C)[C-]([Al+3]([F-])([F-])[F-])([Si](C)(C)C)[Si](C)(C)C
C14H35AlF3LiOSi3
null
null
(1λ³-oxolan-1-yl)lithiumylium; tris(trimethylsilyl)[tris(λ²-fluoranidyl)alumanetris(ylium)yl]methanuide
null
null
null
InChI=1S/C12H9F3N6O3/c1-6(22)18-10-7(5-16)2-3-19(10)21-9(23)4-8(12(13,14)15)20(17)11(21)24/h2-4H,17H2,1H3,(H,18,22)
AGKISLGUGBMEEY-UHFFFAOYSA-N
CC(=O)NC1=C(C=CN1N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C#N
C12H9F3N6O3
CC(=O)NC1=C(C=CN1N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C#N
null
N-{1-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-3-cyano-1H-pyrrol-2-yl}acetamide
null
null
null
InChI=1S/C18H12F11NOS/c1-9-6-30-7-14(32(31)8-16(22,23)24)11(9)5-15(20,21)10-2-3-12(13(19)4-10)17(25,26)18(27,28)29/h2-4,6-7H,5,8H2,1H3
AGKJHLQCWRKKLW-UHFFFAOYSA-N
CC1=C(CC(F)(F)C2=CC(F)=C(C=C2)C(F)(F)C(F)(F)F)C(=CN=C1)[S](=O)CC(F)(F)F
C18H12F11NOS
null
null
4-{2,2-difluoro-2-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl}-3-methyl-5-(2,2,2-trifluoroethanesulfinyl)pyridine
null
null
null
InChI=1S/C15H10BF3INO/c17-12-3-7-14(8-4-12)21-10-9-15(22-16(21,18)19)11-1-5-13(20)6-2-11/h1-10H
AGKNTCFTBZEVHO-UHFFFAOYSA-N
FC1=CC=C(C=C1)[N]1=CC=C([O-][B+3]1([F-])[F-])C1=CC=C(I)C=C1
C15H10BF3INO
null
null
[3-(4-fluorophenyl)-6-(4-iodophenyl)-2-(λ²-fluoranidyl)-1H-1λ³,3λ⁵,2λ¹-oxazaborinine-2,2,2-triium-1-id-2-yl]-λ²-fluoranide
null
null
null
InChI=1S/C27H30FN5O3/c28-9-10-29-17-23(25-26(34)27(35)32-19-31-25)15-21-4-1-20(2-5-21)3-6-22-7-8-24(30-16-22)18-33-11-13-36-14-12-33/h1-2,4-5,7-8,16,19,23,29,34H,9-15,17-18H2,(H,31,32,35)
AGKYGKSHPZNLSR-UHFFFAOYSA-N
C1COCCN1CC2=NC=C(C=C2)C#CC3=CC=C(C=C3)CC(CNCCF)C4=C(C(=O)NC=N4)O
C27H30FN5O3
C1COCCN1CC2=NC=C(C=C2)C#CC3=CC=C(C=C3)CC(CNCCF)C4=C(C(=O)NC=N4)O
4-[1-(2-fluoroethylamino)-3-[4-[2-[6-(morpholin-4-ylmethyl)pyridin-3-yl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
6-{1-[(2-fluoroethyl)amino]-3-[4-(2-{6-[(morpholin-4-yl)methyl]pyridin-3-yl}ethynyl)phenyl]propan-2-yl}-5-hydroxy-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H22F4O5S/c1-13-8-10-15(11-9-13)31(27,28)12-17-14(2)30-20(26,19(17,22)21(23,24)25)16-6-4-5-7-18(16)29-3/h4-11,14,17,26H,12H2,1-3H3/t14-,17-,19+,20+/m0/s1
AGKZZCVADGBPDQ-RDINMVGHSA-N
COC1=C(C=CC=C1)[C@@]1(O)O[C@@H](C)[C@H](C[S](=O)(=O)C2=CC=C(C)C=C2)[C@]1(F)C(F)(F)F
C21H22F4O5S
COC1=C(C=CC=C1)C1(O)OC(C)C(CS(=O)(=O)C2=CC=C(C)C=C2)C1(F)C(F)(F)F
(2R,3R,4S,5S)-3-fluoro-2-(2-methoxyphenyl)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-(trifluoromethyl)oxolan-2-ol
(2R,3R,4S,5S)-3-fluoro-2-(2-methoxyphenyl)-5-methyl-4-[(4-methylbenzenesulfonyl)methyl]-3-(trifluoromethyl)oxolan-2-ol
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000505","CHEMONTID:0001967","CHEMONTID:0001092","CHEMONTID:0002609","CHEMONTID:0004140","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"...
null
null
InChI=1S/C24H15ClF2N4O4/c25-18-4-1-14(2-5-18)13-35-23(32)9-19(15-3-6-21(26)16(7-15)10-28)20(11-29)17-8-22(31(33)34)24(27)30-12-17/h1-8,12,19-20H,9,13H2/t19-,20-/m1/s1
AGLALVGQGPTZKU-WOJBJXKFSA-N
FC1=C(C=C(C=C1)[C@@H](CC(=O)OCC1=CC=C(Cl)C=C1)[C@H](C#N)C1=CN=C(F)C(=C1)[N](=O)=O)C#N
C24H15ClF2N4O4
null
null
(4-chlorophenyl)methyl (3S,4S)-4-cyano-3-(3-cyano-4-fluorophenyl)-4-(6-fluoro-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C15H11BrN6O2/c1-22-8-20-14(23-2)13(22)12-10(3-4-11(16)21-12)24-15-18-6-9(5-17)7-19-15/h3-4,6-8H,1-2H3
AGLGOUPXQJUODL-UHFFFAOYSA-N
COC1=C(N(C)C=N1)C1=C(OC2=NC=C(C=N2)C#N)C=CC(Br)=N1
C15H11BrN6O2
null
null
2-{[6-bromo-2-(4-methoxy-1-methyl-1H-imidazol-5-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C21H16O6/c1-13-5-7-14(8-6-13)26-17-3-2-4-18(20(17)21(22)23)27-15-9-10-16-19(11-15)25-12-24-16/h2-11H,12H2,1H3,(H,22,23)
AGLIIEYLFJZXDZ-UHFFFAOYSA-N
CC1=CC=C(C=C1)OC2=C(C(=CC=C2)OC3=CC4=C(C=C3)OCO4)C(=O)O
C21H16O6
CC1=CC=C(C=C1)OC2=C(C(=CC=C2)OC3=CC4=C(C=C3)OCO4)C(=O)O
2-(1,3-benzodioxol-5-yloxy)-6-(4-methylphenoxy)benzoic acid
2-(2H-1,3-benzodioxol-5-yloxy)-6-(4-methylphenoxy)benzoic acid
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0002565","CHEMONTID:0000296","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004155","...
{"ep":1,"us":3,"wo":2}
null
InChI=1S/C22H29ClN4O9/c1-22(9-5-4-6-10-22)20(29)35-19(18(28)34-14-33-3)36-21(30)26(17(24-2)13-27(31)32)12-15-7-8-16(23)25-11-15/h7-8,11,13,19,24H,4-6,9-10,12,14H2,1-3H3/b17-13-
AGLKNPUFUCNTQJ-LGMDPLHJSA-N
CN\C(=C\[N](=O)=O)N(CC1=CN=C(Cl)C=C1)C(=O)OC(OC(=O)C1(C)CCCCC1)C(=O)OCOC
C22H29ClN4O9
null
null
methoxymethyl 2-({[(6-chloropyridin-3-yl)methyl][(Z)-1-(methylamino)-2-nitroethenyl]carbamoyl}oxy)-2-[(Z)-1-methylcyclohexanecarbonyloxy]acetate
null
null
null
InChI=1S/C12H11FN4O2S/c13-7-1-3-8(4-2-7)15-11(19)6-20-12-16-9(14)5-10(18)17-12/h1-5H,6H2,(H,15,19)(H3,14,16,17,18)
AGLLCYDUJRHODA-UHFFFAOYSA-N
C1=CC(=CC=C1NC(=O)CSC2=NC(=CC(=O)N2)N)F
C12H11FN4O2S
C1=CC(=CC=C1NC(=O)CSC2=NC(=CC(=O)N2)N)F
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
2-[(6-amino-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0003863","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0001831","CHEMONTID:000245...
{"wo":1}
null
InChI=1S/C20H18FN3O3/c1-13(2)5-4-8-26-20(12-22)9-16(25)15-6-3-7-17(18(15)20)27-19-23-10-14(21)11-24-19/h3,5-7,10-11H,4,8-9H2,1-2H3
AGLLTCIPBRISLC-UHFFFAOYSA-N
CC(C)=CCCOC1(CC(=O)C2=CC=CC(OC3=NC=C(F)C=N3)=C12)C#N
C20H18FN3O3
CC(C)=CCCOC1(CC(=O)C2=CC=CC(OC3=NC=C(F)C=N3)=C12)C#N
null
7-[(5-fluoropyrimidin-2-yl)oxy]-1-[(4-methylpent-3-en-1-yl)oxy]-3-oxo-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C13H10BN3S/c1-2-5-11-10(4-1)12-7-8-15-17(12)14(16-11)13-6-3-9-18-13/h1-9,16H
AGLMSXGOCQRXSE-UHFFFAOYSA-N
N1B(N2N=CC=C2C2=CC=CC=C12)C1=CC=CS1
C13H10BN3S
null
null
7-(thiophen-2-yl)-5,6,8-triaza-7-boratricyclo[7.4.0.0²,⁶]trideca-1(13),2,4,9,11-pentaene
null
null
null
InChI=1S/C20H16ClF5N2O4/c1-2-30-19(18(29)27-10-11-3-14(22)8-15(23)4-11)9-17(28-32-19)12-5-13(21)7-16(6-12)31-20(24,25)26/h3-8H,2,9-10H2,1H3,(H,27,29)
AGLONNWVFATMGU-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(OC(F)(F)F)=CC(Cl)=C1)C(=O)NCC1=CC(F)=CC(F)=C1
C20H16ClF5N2O4
null
null
3-[3-chloro-5-(trifluoromethoxy)phenyl]-N-[(3,5-difluorophenyl)methyl]-5-ethoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C21H24N2O3S/c1-25-18-7-8-19(26-2)14-12-17(24)16(11-13(14)18)22-10-9-21-23-15-5-3-4-6-20(15)27-21/h3-8,16-17,22,24H,9-12H2,1-2H3/t16-,17-/m0/s1
AGLUDACKZBRKRB-IRXDYDNUSA-N
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCCC3=NC4=CC=CC=C4S3
C21H24N2O3S
COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCC3=NC4=CC=CC=C4S3
(2S,3S)-3-[2-(1,3-benzothiazol-2-yl)ethylamino]-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
(2S,3S)-3-{[2-(1,3-benzothiazol-2-yl)ethyl]amino}-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
{"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONT...
{"ep":1}
null
InChI=1S/Cl.NO.4H3N.Ru/c;1-2;;;;;/h;;4*1H3;/q-1;+1;;;;;
AGMBLRSVGKBMDB-UHFFFAOYSA-N
[NH3][Ru]([NH3])([NH3])([NH3])([Cl-])[N]#[O+]
ClH12N5ORu
null
null
null
null
null
null
InChI=1S/C25H26BrNO6/c1-16(8-4-5-13-27-25(31)32-3)21-15-20(28)22(24(30)33-21)23(29)17(2)9-6-10-18-11-7-12-19(26)14-18/h5-7,9-16,28H,4,8H2,1-3H3,(H,27,31)/b10-6+,13-5+,17-9+/t16-/m1/s1
AGMBSVFUGZJGGH-BNRDTFLISA-N
COC(=O)N\C=C\CC[C@@H](C)C1=CC(O)=C(C(=O)C(\C)=C\C=C\C2=CC(Br)=CC=C2)C(=O)O1
C25H26BrNO6
null
null
methyl N-[(1E,5R)-5-{3-[(2E,4E)-5-(3-bromophenyl)-2-methylpenta-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
null
null
null
InChI=1S/C16H15BrFNO2/c1-9-7-16(5-4-14(20)11(9)8-16)15(21)19-13-3-2-10(17)6-12(13)18/h2-6,11,14,20H,1,7-8H2,(H,19,21)/t11-,14-,16+/m1/s1
AGMFJTIBYXKRSK-OXTWWKDYSA-N
[H][C@@]12C[C@@](CC1=C)(C=C[C@H]2O)C(=O)NC1=C(F)C=C(Br)C=C1
C16H15BrFNO2
null
null
(1R,4R,5R)-N-(4-bromo-2-fluorophenyl)-4-hydroxy-6-methylidenebicyclo[3.2.1]oct-2-ene-1-carboxamide
null
null
null
InChI=1S/C25H27ClN6O4S/c1-25(2,3)23-31-22(36-32-23)17-13-27-24(28-16-10-11-20(18(26)12-16)37(4,34)35)30-21(17)29-19(14-33)15-8-6-5-7-9-15/h5-13,19,33H,14H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1
AGMFTOVDQLULJG-LJQANCHMSA-N
CC(C)(C)C1=NOC(=N1)C2=CN=C(N=C2N[C@H](CO)C3=CC=CC=C3)NC4=CC(=C(C=C4)S(=O)(=O)C)Cl
C25H27ClN6O4S
CC(C)(C)C1=NOC(=N1)C2=CN=C(N=C2NC(CO)C3=CC=CC=C3)NC4=CC(=C(C=C4)S(=O)(=O)C)Cl
(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
(2S)-2-{[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(3-chloro-4-methanesulfonylphenyl)amino]pyrimidin-4-yl]amino}-2-phenylethan-1-ol
null
null
null
InChI=1S/C28H21NO7/c1-2-32-18-12-10-16(11-13-18)22-23(28(30)31)27(29-24-19-7-3-4-8-20(19)36-26(22)24)33-14-17-6-5-9-21-25(17)35-15-34-21/h3-13H,2,14-15H2,1H3,(H,30,31)
AGMHIORMWJKAJR-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1=C2OC3=CC=CC=C3C2=NC(OCC2=C3OCOC3=CC=C2)=C1C(O)=O
C28H21NO7
null
null
4-[(2H-1,3-benzodioxol-4-yl)methoxy]-6-(4-ethoxyphenyl)-8-oxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-5-carboxylic acid
null
null
null
InChI=1S/C27H18O3/c1-2-27(22-14-9-13-21-20-12-3-6-15-23(20)28-26(21)22)29-24-16-7-4-10-18(24)19-11-5-8-17-25(19)30-27/h2-17H,1H2
AGMKKGGZKDRPFD-UHFFFAOYSA-N
C=CC1(OC2=CC=CC=C2C2=CC=CC=C2O1)C1=C2OC3=CC=CC=C3C2=CC=C1
C27H18O3
C=CC1(OC2=CC=CC=C2C2=CC=CC=C2O1)C1=C2OC3=CC=CC=C3C2=CC=C1
null
9-ethenyl-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8,10-dioxatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaene
null
null
null
InChI=1S/C46H86N12O14/c1-11-24(6)34(44(69)53-31(20-22(2)3)41(66)58-36(28(10)61)46(71)72)56-43(68)33(23(4)5)55-38(63)26(8)50-37(62)25(7)51-45(70)35(27(9)60)57-42(67)32(21-59)54-40(65)30(17-13-15-19-48)52-39(64)29(49)16-12-14-18-47/h22-36,59-61H,11-21,47-49H2,1-10H3,(H,50,62)(H,51,70)(H,52,64)(H,53,69)(H,54,65)(H,55,63)(...
AGMKLCMHRPOIDM-BMDGZNOGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C46H86N12O14
null
null
(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]propanamido]-3-methylbutanamido]-3-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C49H30N2OS2/c1-29-40(23-24-43-49(29)39-27-42-38(28-44(39)52-43)33-13-5-8-16-41(33)51(42)30-11-3-2-4-12-30)50(31-19-21-36-34-14-6-9-17-45(34)53-47(36)25-31)32-20-22-37-35-15-7-10-18-46(35)54-48(37)26-32/h2-28H,1H3/i1D3
AGMLZWUURKYXIW-FIBGUPNXSA-N
[2H]C([2H])([2H])C1=C2C(OC3=C2C=C2N(C4=CC=CC=C4C2=C3)C2=CC=CC=C2)=CC=C1N(C1=CC=C2C(SC3=CC=CC=C23)=C1)C1=CC=C2C(SC3=CC=CC=C23)=C1
C49H30N2OS2
null
null
5-(²H₃)methyl-20-phenyl-N,N-bis({8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl})-10-oxa-20-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-6-amine
null
null
null
InChI=1S/C18H10BrF5N4O2/c19-10-1-4-14-26-15(7-27(14)6-10)28-9-25-13-5-11(2-3-12(13)16(28)29)30-8-17(20,21)18(22,23)24/h1-7,9H,8H2
AGMOGUSLWJKXFU-UHFFFAOYSA-N
FC(F)(F)C(F)(F)COC1=CC=C2C(=O)N(C=NC2=C1)C1=CN2C=C(Br)C=CC2=N1
C18H10BrF5N4O2
null
null
3-{6-bromoimidazo[1,2-a]pyridin-2-yl}-7-(2,2,3,3,3-pentafluoropropoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C58H30/c1-3-11-33(12-4-1)49-55-43-21-9-17-32-18-10-22-44(48(32)43)56(55)50(34-13-5-2-6-14-34)58-46-30-28-42-40-26-24-38-36-20-8-16-31-15-7-19-35(47(31)36)37-23-25-39(52(40)51(37)38)41-27-29-45(57(49)58)54(46)53(41)42/h1-30H
AGMOWXXSGAWABR-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C2C3=CC=C4C5=CC=C6C7=CC=CC8=C7C(=CC=C8)C7=CC=C(C8=CC=C(C3=C48)C2=C(C2=C1C1=CC=CC3=C1C2=CC=C3)C1=CC=CC=C1)C5=C67
C58H30
null
null
24,36-diphenyltridecacyclo[20.18.2.2²,⁵.1⁶,¹⁰.1²⁶,³⁰.0³,¹⁸.0⁴,¹⁵.0¹⁹,⁴¹.0²³,³⁷.0²⁵,³⁵.0³⁸,⁴².0¹⁴,⁴⁴.0³⁴,⁴³]hexatetraconta-1(40),2(46),3,5(45),6,8,10(44),11,13,15,17,19,21,23,25(35),26,28,30(43),31,33,36,38,41-tricosaene
null
null
null
InChI=1S/C26H27NO2/c1-25(2,3)17-10-7-15(8-11-17)21-19-14-18(26(4,5)6)12-9-16(19)13-20-22(21)24(29)27-23(20)28/h7-14H,1-6H3,(H,27,28,29)
AGMUIEUENBGBJG-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1=C2C(=O)NC(=O)C2=CC2=CC=C(C=C12)C(C)(C)C
C26H27NO2
CC(C)(C)C1=CC=C(C=C1)C1=C2C(=O)NC(=O)C2=CC2=CC=C(C=C12)C(C)(C)C
null
6-tert-butyl-4-(4-tert-butylphenyl)-1H,2H,3H-benzo[f]isoindole-1,3-dione
null
null
null
InChI=1S/C13H9FN2O4/c14-8-3-4-9(11(5-8)16(18)19)12(17)10-6-15-20-13(10)7-1-2-7/h3-7H,1-2H2
AGMXMMGPWUJBDB-UHFFFAOYSA-N
C1CC1C2=C(C=NO2)C(=O)C3=C(C=C(C=C3)F)[N+](=O)[O-]
C13H9FN2O4
C1CC1C2=C(C=NO2)C(=O)C3=C(C=C(C=C3)F)[N+](=O)[O-]
(5-cyclopropyl-1,2-oxazol-4-yl)-(4-fluoro-2-nitrophenyl)methanone
5-cyclopropyl-4-(4-fluoro-2-nitrobenzoyl)-1,2-oxazole
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004727","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000386...
{"ca":1,"cn":2,"de":1,"ep":1,"jp":1,"us":4,"wo":1}
null
InChI=1S/C36H42B2N2O3/c1-37(39-27-15-25-33(39)35(41-37,29-17-7-3-8-18-29)30-19-9-4-10-20-30)43-38(2)40-28-16-26-34(40)36(42-38,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-14,17-24,33-34,39-40H,15-16,25-28H2,1-2H3
AGMZPFBQPQGJLB-UHFFFAOYSA-N
[CH3-][B+3]1([O-]C(C2CCC[NH]12)(C1=CC=CC=C1)C1=CC=CC=C1)[O--][B+3]1([CH3-])[O-]C(C2CCC[NH]12)(C1=CC=CC=C1)C1=CC=CC=C1
C36H42B2N2O3
null
null
null
null
null
null
InChI=1S/C17H25BrO9/c1-5-11(19)24-9-10(25-12(20)6-2)15(26-13(21)7-3)16(17(18)23)27-14(22)8-4/h10,15-16H,5-9H2,1-4H3/t10-,15-,16-/m1/s1
AGNBLFITHXFMPV-UHNFBRDESA-N
CCC(=O)OC[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)C(Br)=O
C17H25BrO9
CCC(=O)OCC(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(Br)=O
null
(2R,3R,4R)-1-bromo-1-oxo-2,4,5-tris(propanoyloxy)pentan-3-yl propanoate
null
null
null
InChI=1S/C13H16N2O3/c1-8-6-13(15(17)18)9(2)11-4-5-14(10(3)16)7-12(8)11/h6H,4-5,7H2,1-3H3
AGNCVAPIUAJYHY-UHFFFAOYSA-N
CC(=O)N1CCC2=C(C)C(=CC(C)=C2C1)[N](=O)=O
C13H16N2O3
null
null
1-(5,8-dimethyl-6-nitro-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
null
null
null
InChI=1S/C11H11FO/c1-13-10-4-2-8(3-5-10)6-9-7-11(9)12/h2-6,11H,7H2,1H3/b9-6-
AGNDAGHHNQYLNC-TWGQIWQCSA-N
COC1=CC=C(\C=C2\CC2F)C=C1
C11H11FO
null
null
1-{[(1Z)-2-fluorocyclopropylidene]methyl}-4-methoxybenzene
null
null
null
InChI=1S/C12H19O4P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3
AGNHPJGJPGUMCM-UHFFFAOYSA-N
CCO[P](=O)(CC1=CC=C(CO)C=C1)OCC
C12H19O4P
CCOP(=O)(CC1=CC=C(C=C1)CO)OCC
[4-(diethoxyphosphorylmethyl)phenyl]methanol
diethyl {[4-(hydroxymethyl)phenyl]methyl}phosphonate
{"alternativeparents":["CHEMONTID:0004482","CHEMONTID:0001169","CHEMONTID:0000286","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000033","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonoc...
{"ep":2,"us":4}
null
InChI=1S/C10H16O4S2/c1-13-9(11)7(15-3)5-6-8(16-4)10(12)14-2/h5,8H,6H2,1-4H3/b7-5-
AGNIKTBGUFCFFI-ALCCZGGFSA-N
COC(=O)C(C\C=C(/SC)C(=O)OC)SC
C10H16O4S2
COC(=O)C(CC=C(SC)C(=O)OC)SC
null
1,6-dimethyl (2Z)-2,5-bis(methylsulfanyl)hex-2-enedioate
null
null
null
InChI=1S/C51H85NO8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(54)59-44-47(42-52-48(53)40-41-50(55)58-43-45-36-38-46(57-3)39-37-45)60-51(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-39,47H,4-17,22-35,40-44H2,1-3H3,(H,52,53)/b20-18-,21-19-/t47-/m0/s1
AGNLVARWGGVIMP-FNUNTLQCSA-N
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CNC(=O)CCC(=O)OCC1=CC=C(OC)C=C1)OC(=O)CCCCCCC\C=C/CCCCCCCC
C51H85NO8
CCCCCCCCC=CCCCCCCCC(=O)OCC(CNC(=O)CCC(=O)OCC1=CC=C(OC)C=C1)OC(=O)CCCCCCCC=CCCCCCCCC
null
(2S)-1-{4-[(4-methoxyphenyl)methoxy]-4-oxobutanamido}-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
null
null
null
InChI=1S/C57H72O16/c1-3-49(58)66-35-7-33-64-41-17-13-39(14-18-41)53(60)68-43-21-25-45(26-22-43)70-55(62)72-47-11-5-9-37-29-31-57(51(37)47)32-30-38-10-6-12-48(52(38)57)73-56(63)71-46-27-23-44(24-28-46)69-54(61)40-15-19-42(20-16-40)65-34-8-36-67-50(59)4-2/h3-6,9-12,39-46H,1-2,7-8,13-36H2/t39-,40-,41-,42-,43-,44-,45-,46-,...
AGNLVOGMLMBVIH-JYGAXNKASA-N
C=CC(=O)OCCCO[C@H]1CC[C@@H](CC1)C(=O)O[C@H]1CC[C@@H](CC1)OC(=O)OC1=C2C(CCC22CCC3=CC=CC(OC(=O)O[C@H]4CC[C@@H](CC4)OC(=O)[C@H]4CC[C@@H](CC4)OCCCOC(=O)C=C)=C23)=CC=C1
C57H72O16
null
null
(1r,4r)-4-[({7'-[({[(1r,4r)-4-[(1r,4r)-4-[3-(prop-2-enoyloxy)propoxy]cyclohexanecarbonyloxy]cyclohexyl]oxy}carbonyl)oxy]-2,2',3,3'-tetrahydro-1,1'-spirobi[inden]-7-yloxy}carbonyl)oxy]cyclohexyl (1r,4r)-4-[3-(prop-2-enoyloxy)propoxy]cyclohexane-1-carboxylate
null
null
null
InChI=1S/C10H18N8OS2/c1-14-9(18-8(13)19)15-2-3-20-4-6-5-21-10(16-6)17-7(11)12/h5H,2-4H2,1H3,(H4,11,12,16,17)(H4,13,14,15,18,19)
AGNOMWJSXQXLKO-UHFFFAOYSA-N
CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC(=O)N
C10H18N8OS2
CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC(=O)N
[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea
[N'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)-N-methylcarbamimidoyl]urea
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000375","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0003862","CHEMONTID:0003152","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000117","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002634","intermediateNodes":[...
null
null
InChI=1S/C24H26BrNO5/c1-22(2)8-15(27)19(16(28)9-22)24(20-17(29)10-23(3,4)11-18(20)30)13-7-12(25)5-6-14(13)26-21(24)31/h5-7,27,29H,8-11H2,1-4H3,(H,26,31)
AGNPDJFCXOZBND-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C1)C1(C(=O)NC2=CC=C(Br)C=C12)C1=C(O)CC(C)(C)CC1=O
C24H26BrNO5
null
null
5-bromo-3,3-bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C26H23BrFN5O3/c1-3-4-15-36-29-25(20-10-6-7-11-22(20)28)18-13-14-24(21(27)16-18)35-17-19-9-5-8-12-23(19)33-26(34)32(2)30-31-33/h3,5-14,16H,1,4,15,17H2,2H3
AGNPPYXXAFUIIR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCCC=C)C2=C(F)C=CC=C2)C=CC=C1
C26H23BrFN5O3
null
null
1-{2-[(2-bromo-4-{[(but-3-en-1-yloxy)imino](2-fluorophenyl)methyl}phenoxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H13F5N2OS3/c1-11(10(22)21-2,5-9-20-8(6-19)7-23-9)24-4-3-12(14,15)13(16,17)18/h7H,3-5H2,1-2H3
AGNQGSPDYMQJIF-UHFFFAOYSA-N
COC(=S)C(C)(CC1=NC(=CS1)C#N)SCCC(F)(F)C(F)(F)F
C13H13F5N2OS3
null
null
methyl 3-(4-cyano-1,3-thiazol-2-yl)-2-methyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanethioate
null
null
null
InChI=1S/C29H29N3O4S2/c33-24-17-6-7-18(12-17)26(38-21-4-2-1-3-5-21)23(24)25(34)22-15-30-27(19-8-10-36-16-19)32(28(22)35)20-13-29(14-20)31-9-11-37-29/h1-5,8,10,15-18,20,26,31,33H,6-7,9,11-14H2
AGNVKJYDHKSSQP-UHFFFAOYSA-N
OC1=C(C(SC2=CC=CC=C2)C2CCC1C2)C(=O)C1=CN=C(N(C2CC3(C2)NCCS3)C1=O)C1=COC=C1
C29H29N3O4S2
null
null
2-(furan-3-yl)-5-[2-hydroxy-4-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3-{5-thia-8-azaspiro[3.4]octan-2-yl}-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C20H13BrCl2F3N3O2S/c1-27-19(31)17-12(6-10(22)7-14(17)23)18(30)28-16-8-11(32-20(24,25)26)9-29(16)15-5-3-2-4-13(15)21/h2-9H,1H3,(H,27,31)(H,28,30)
AGOGVHJJYYAEDO-UHFFFAOYSA-N
CNC(=O)C1=C(C=C(Cl)C=C1Cl)C(=O)NC1=CC(SC(F)(F)F)=CN1C1=C(Br)C=CC=C1
C20H13BrCl2F3N3O2S
null
null
N1-[1-(2-bromophenyl)-4-[(trifluoromethyl)sulfanyl]-1H-pyrrol-2-yl]-3,5-dichloro-N2-methylbenzene-1,2-dicarboxamide
null
null
null
InChI=1S/C30H32N8O3/c1-4-37(5-2)17-22-9-6-7-12-24(22)29-31-15-20(16-32-29)13-26(39)27-25(18-41-3)33-19-38(27)23-11-8-10-21(14-23)28-34-30(40)36-35-28/h6-12,14-16,19H,4-5,13,17-18H2,1-3H3,(H2,34,35,36,40)
AGOHLJVHQYFVFF-UHFFFAOYSA-N
CCN(CC)CC1=C(C=CC=C1)C1=NC=C(CC(=O)C2=C(COC)N=CN2C2=CC(=CC=C2)C2=NNC(=O)N2)C=N1
C30H32N8O3
null
null
3-(3-{5-[2-(2-{2-[(diethylamino)methyl]phenyl}pyrimidin-5-yl)acetyl]-4-(methoxymethyl)-1H-imidazol-1-yl}phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C23H21N9O2/c24-12-15-10-19(32(30-15)16-6-7-18-17(11-16)22(25)29-28-18)23(34)27-14-5-8-20(26-13-14)31-9-3-1-2-4-21(31)33/h5-8,10-11,13H,1-4,9H2,(H,27,34)(H3,25,28,29)
AGONGTMHARYHLA-UHFFFAOYSA-N
NC1=NNC2=CC=C(C=C12)N1N=C(C=C1C(=O)NC1=CN=C(C=C1)N1CCCCCC1=O)C#N
C23H21N9O2
null
null
1-(3-amino-1H-indazol-5-yl)-3-cyano-N-[6-(2-oxoazepan-1-yl)pyridin-3-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C30H33FO4/c1-7-10-20-13-22(31)29(26(14-20)35-9-3)30-24(33)15-21(16-25(30)34)27-17(4)12-18(5)28(19(27)6)23(32)11-8-2/h12-14,21,33H,8-9,11,15-16H2,1-6H3
AGOONPUODNXLET-UHFFFAOYSA-N
CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(=O)C2)C2=C(OCC)C=C(C=C2F)C#CC)=C1C
C30H33FO4
null
null
5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[2-ethoxy-6-fluoro-4-(prop-1-yn-1-yl)phenyl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C27H20N3O3PS/c1-2-29-22-7-4-3-6-19(22)20-10-12-24-26(27(20)29)21-15-17(14-18(16-28)34(31,32)33)9-11-23(21)30(24)25-8-5-13-35-25/h3-15H,2H2,1H3,(H2,31,32,33)
AGORWTILODORSV-UHFFFAOYSA-N
CCN1C2=CC=CC=C2C2=C1C1=C(C=C2)N(C2=CC=CS2)C2=CC=C(C=C(C#N)[P](O)(O)=O)C=C12
C27H20N3O3PS
CCN1C2=CC=CC=C2C2=C1C1=C(C=C2)N(C2=CC=CS2)C2=CC=C(C=C(C#N)P(O)(O)=O)C=C12
null
{1-cyano-2-[12-ethyl-5-(thiophen-2-yl)-5H,12H-indolo[3,2-a]carbazol-2-yl]eth-1-en-1-yl}phosphonic acid
null
null
null
InChI=1S/C20H17N3O4S/c1-12-6-5-9-16(21-12)22-20(25)17-18(24)15-11-10-13-7-3-4-8-14(13)19(15)28(26,27)23(17)2/h3-11,24H,1-2H3,(H,21,22,25)
AGORYYBGIKZENZ-UHFFFAOYSA-N
CN1C(C(=O)NC2=CC=CC(C)=N2)=C(O)C2=CC=C3C=CC=CC3=C2[S]1(=O)=O
C20H17N3O4S
CC1=NC(=CC=C1)NC(=O)C2=C(C3=C(C4=CC=CC=C4C=C3)S(=O)(=O)N2C)O
4-hydroxy-2-methyl-N-(6-methylpyridin-2-yl)-1,1-dioxobenzo[h][1,2]benzothiazine-3-carboxamide
4-hydroxy-2-methyl-N-(6-methylpyridin-2-yl)-1,1-dioxo-2H-1λ⁶-naphtho[2,1-e][1,2]thiazine-3-carboxamide
null
{"us":1}
null
InChI=1S/C23H21F9N4O3/c1-11(33-20(37)14-10-35(2)34-19(14)23(30,31)32)5-12-6-17(39-4)15(8-16(12)38-3)36-9-13(21(24,25)26)7-18(36)22(27,28)29/h6-11H,5H2,1-4H3,(H,33,37)
AGOUSMOJTVBXIX-UHFFFAOYSA-N
COC1=CC(N2C=C(C=C2C(F)(F)F)C(F)(F)F)=C(OC)C=C1CC(C)NC(=O)C1=CN(C)N=C1C(F)(F)F
C23H21F9N4O3
null
null
N-(1-{4-[2,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-2,5-dimethoxyphenyl}propan-2-yl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C32H26Cl2F4N2O6S/c1-39-27(32(36,37)38)17-28(41)40(31(39)44)24-16-26(22(34)15-23(24)35)47-25(12-9-19-5-3-2-4-6-19)30(43)45-14-13-29(42)46-18-20-7-10-21(33)11-8-20/h2-8,10-11,15-17,25H,9,12-14,18H2,1H3
AGOVMSPKXSWBPK-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(SC(CCC2=CC=CC=C2)C(=O)OCCC(=O)OCC2=CC=C(Cl)C=C2)=C(Cl)C=C1F
C32H26Cl2F4N2O6S
null
null
3-[(4-chlorophenyl)methoxy]-3-oxopropyl 2-({2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenyl}sulfanyl)-4-phenylbutanoate
null
null
null
InChI=1S/C23H18ClF4N5OS/c1-12-8-17(24)13(2)29-21(12)15-9-16(23(26,27)28)20(10-18(15)25)35-11-14-6-4-5-7-19(14)33-22(34)32(3)30-31-33/h4-10H,11H2,1-3H3
AGOVXWAQDHFNPB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(F)=C2)C2=C(C)C=C(Cl)C(C)=N2)C(F)(F)F)C=CC=C1
C23H18ClF4N5OS
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(F)=C2)C2=C(C)C=C(Cl)C(C)=N2)C(F)(F)F)C=CC=C1
null
1-[2-({[4-(5-chloro-3,6-dimethylpyridin-2-yl)-5-fluoro-2-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H13N5O3/c1-18(2)9-3-4-11-10(5-9)12(20)17-14(16-11)19-7-8(6-15-19)13(21)22/h3-7H,1-2H3,(H,21,22)(H,16,17,20)
AGOWKUPEJUFKPD-UHFFFAOYSA-N
CN(C)C1=CC2=C(C=C1)N=C(NC2=O)N3C=C(C=N3)C(=O)O
C14H13N5O3
CN(C)C1=CC2=C(C=C1)N=C(NC2=O)N3C=C(C=N3)C(=O)O
1-[6-(dimethylamino)-4-oxo-3H-quinazolin-2-yl]pyrazole-4-carboxylic acid
1-[6-(dimethylamino)-4-oxo-1,4-dihydroquinazolin-2-yl]-1H-pyrazole-4-carboxylic acid
{"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0002350","CHEMONTID:0003901","CHEMONTID:0000291","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents"...
{"jp":2,"wo":1,"cn":2,"ep":1,"us":2}
null
InChI=1S/C30H30N4O2.ClH/c1-30(2,3)23-6-4-7-24(18-23)34-29(35)21-9-8-20-10-11-25(17-22(20)16-21)36-26-12-15-31-27(19-26)28-32-13-5-14-33-28;/h4,6-12,15-19H,5,13-14H2,1-3H3,(H,32,33)(H,34,35);1H
AGOWLINGFLXFFW-UHFFFAOYSA-N
Cl.CC(C)(C)C1=CC=CC(NC(=O)C2=CC3=C(C=CC(OC4=CC=NC(=C4)C4=NCCCN4)=C3)C=C2)=C1
C30H31ClN4O2
null
null
N-(3-tert-butylphenyl)-7-{[2-(1,4,5,6-tetrahydropyrimidin-2-yl)pyridin-4-yl]oxy}naphthalene-2-carboxamide hydrochloride
null
null
null
InChI=1S/C19H15ClN4O2/c1-26-14-3-5-17-15(8-14)12(9-21-17)10-22-24-19(25)18-7-11-6-13(20)2-4-16(11)23-18/h2-10,21,23H,1H3,(H,24,25)
AGOXHXMUAOSAQT-UHFFFAOYSA-N
COC1=CC=C2NC=C(C=NNC(=O)C3=CC4=CC(Cl)=CC=C4N3)C2=C1
C19H15ClN4O2
null
null
5-chloro-N'-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indole-2-carbohydrazide
null
null
null
InChI=1S/C19H28N4O4/c1-11(2)15-7-17(27-4)16(26-3)6-12(15)5-13-8-22-19(20)23-18(13)21-9-14(25)10-24/h6-8,11,14,24-25H,5,9-10H2,1-4H3,(H3,20,21,22,23)
AGOXVVDJKUPMNH-UHFFFAOYSA-N
COC1=CC(CC2=CN=C(N)N=C2NCC(O)CO)=C(C=C1OC)C(C)C
C19H28N4O4
CC(C)C1=CC(=C(C=C1CC2=CN=C(N=C2NCC(CO)O)N)OC)OC
3-[[2-amino-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidin-4-yl]amino]propane-1,2-diol
3-[(2-amino-5-{[4,5-dimethoxy-2-(propan-2-yl)phenyl]methyl}pyrimidin-4-yl)amino]propane-1,2-diol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000355","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000286","CHEMONTID:000...
{"no":1,"ep":2,"ca":3,"us":9}
null
InChI=1S/C10H15NO5/c1-6(12)11-7(9(13)15-2)4-5-8(11)10(14)16-3/h7-8H,4-5H2,1-3H3/t7-,8-/m1/s1
AGPIKHCBGWQOGF-YZYOREDDSA-N
COC(=O)[C@H]1CC[C@@H](N1C(C)=O)C(=O)OC
C10H15NO5
null
null
2,5-dimethyl (2R,5R)-1-acetylpyrrolidine-2,5-dicarboxylate
null
null
null
InChI=1S/C15H15BrN2O3S/c1-2-20-11-7-10(8-3-5-9(16)6-4-8)12-13(19)17-15(22)18-14(12)21-11/h3-6,10-11H,2,7H2,1H3,(H2,17,18,19,22)/t10-,11-/m1/s1
AGPKNSYKRSXYCN-DUJBIPCPSA-N
CCO[C@H]1C[C@H](C2=CC=C(Br)C=C2)C2=C(NC(=S)NC2=O)O1
C15H15BrN2O3S
CCOC1CC(C2=CC=C(Br)C=C2)C2=C(NC(=S)NC2=O)O1
null
(5R,7R)-5-(4-bromophenyl)-7-ethoxy-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H-pyrano[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C20H24N2O/c1-3-22(4-2)20(23)21-14-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)
AGPOMALKUBRCSO-UHFFFAOYSA-N
CCN(CC)C(=O)NCCC1C2=CC=CC=C2C2=CC=CC=C12
C20H24N2O
CCN(CC)C(=O)NCCC1C2=CC=CC=C2C3=CC=CC=C13
1,1-diethyl-3-[2-(9H-fluoren-9-yl)ethyl]urea
3,3-diethyl-1-[2-(9H-fluoren-9-yl)ethyl]urea
null
null
null
InChI=1S/C16H13F2NO3/c17-16(18)10-14(16)21-13-8-4-5-11(9-13)19-15(20)22-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,19,20)
AGPQOJPTQFEZCP-UHFFFAOYSA-N
C1C(C1(F)F)OC2=CC=CC(=C2)NC(=O)OC3=CC=CC=C3
C16H13F2NO3
C1C(C1(F)F)OC2=CC=CC(=C2)NC(=O)OC3=CC=CC=C3
phenyl N-[3-(2,2-difluorocyclopropyl)oxyphenyl]carbamate
phenyl N-[3-(2,2-difluorocyclopropoxy)phenyl]carbamate
null
null
null
InChI=1S/C24H25F5N4O3/c1-11(15-4-3-5-16(20(15)25)22(28)29)30-23-19(24-35-6-7-36-24)17(31-12(2)32-23)10-18(34)33-14-8-13(9-14)21(26)27/h3-5,11,14,22,24H,6-10H2,1-2H3,(H,33,34)(H,30,31,32)/t11-/m1/s1
AGPQWSFONILHFU-LLVKDONJSA-N
C[C@@H](NC1=NC(C)=NC(CC(=O)NC2CC(C2)=C(F)F)=C1C1OCCO1)C1=C(F)C(=CC=C1)C(F)F
C24H25F5N4O3
null
null
2-(6-{[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino}-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl)-N-[3-(difluoromethylidene)cyclobutyl]acetamide
null
null
null
InChI=1S/C13H9ClF3N3O4S/c1-18-19-9(13(15,16)17)5-10(21)20(12(19)24)25-8-4-6(11(22)23)2-3-7(8)14/h2-5,18H,1H3,(H,22,23)
AGPTUTWRHOVAFH-UHFFFAOYSA-N
CNN1C(=O)N(SC2=CC(=CC=C2Cl)C(O)=O)C(=O)C=C1C(F)(F)F
C13H9ClF3N3O4S
null
null
4-chloro-3-{[3-(methylamino)-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]sulfanyl}benzoic acid
null
null
null
InChI=1S/C20H21N3O4S/c1-3-28(24,25)23-12-18(13-23)27-17-9-16(10-21-11-17)14-4-6-19-15(8-14)5-7-20(22-19)26-2/h4-11,18H,3,12-13H2,1-2H3
AGPYBABEKFLHSA-UHFFFAOYSA-N
CCS(=O)(=O)N1CC(C1)OC2=CN=CC(=C2)C3=CC4=C(C=C3)N=C(C=C4)OC
C20H21N3O4S
CCS(=O)(=O)N1CC(C1)OC2=CN=CC(=C2)C3=CC4=C(C=C3)N=C(C=C4)OC
6-[5-(1-ethylsulfonylazetidin-3-yl)oxypyridin-3-yl]-2-methoxyquinoline
6-(5-{[1-(ethanesulfonyl)azetidin-3-yl]oxy}pyridin-3-yl)-2-methoxyquinoline
null
null
null
InChI=1S/C27H28ClFN6O5S2/c1-30-15-18-8-10-19(29)13-24(18)35-25(14-20(34-35)16-32-41(3,37)38)27(36)33-23-11-9-17(12-22(23)28)21-6-4-5-7-26(21)42(39,40)31-2/h4-14,30-32H,15-16H2,1-3H3,(H,33,36)
AGQFRFQRWYKWNP-UHFFFAOYSA-N
CNCC1=C(C=C(F)C=C1)N1N=C(CN[S](C)(=O)=O)C=C1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)[S](=O)(=O)NC
C27H28ClFN6O5S2
CNCC1=C(C=C(F)C=C1)N1N=C(CNS(C)(=O)=O)C=C1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)NC
null
N-[3-chloro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1-{5-fluoro-2-[(methylamino)methyl]phenyl}-3-(methanesulfonamidomethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C24H22ClN7O7S2/c1-2-7-38-23(36)18-13(10-39-22(35)16-19-28-29-31(6-5-25)24(37)30(19)12-26-16)11-41-21-17(20(34)32(18)21)27-15(33)9-14-4-3-8-40-14/h2-4,8,11-12,17-18,21H,1,5-7,9-10H2,(H,27,33)/t17-,18?,21-/m1/s1
AGQMMBCEILQMTA-IIAQOEISSA-N
C=CCOC(=O)C1C(=CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CS3)COC(=O)C4=C5N=NN(C(=O)N5C=N4)CCCl
C24H22ClN7O7S2
C=CCOC(=O)C1C(=CSC2N1C(=O)C2NC(=O)CC3=CC=CS3)COC(=O)C4=C5N=NN(C(=O)N5C=N4)CCCl
prop-2-enyl (6R,7R)-3-[[3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
prop-2-en-1-yl (6R,7R)-3-{[3-(2-chloroethyl)-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carbonyloxy]methyl}-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
{"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0002001","CHEMONTID:0002529","CHEMONTID:0001347","CHEMONTID:0000092","CHEMONTID:0002311","CHEMONTID:0003890","CHEMONTID:0000097","CHEMONTID:0001664","CHEMONTID:0000162","CHEMONTID:0004144","CHEMONTID:0002352","CHEMONTID:0001663","CHEMONTID:0000102","CHEMONTID:000123...
null
null
InChI=1S/C22H24N2OS/c1-15(18-12-23-14-24-13-18)22(16-5-3-4-6-16)21-10-9-19(26-21)8-7-17-11-20(17)25-2/h9-10,12-15,17,20H,3-6,11H2,1-2H3
AGQXOTBFMITPJI-UHFFFAOYSA-N
COC1CC1C#CC1=CC=C(S1)C(C(C)C1=CN=CN=C1)=C1CCCC1
C22H24N2OS
COC1CC1C#CC1=CC=C(S1)C(C(C)C1=CN=CN=C1)=C1CCCC1
null
5-(1-cyclopentylidene-1-{5-[2-(2-methoxycyclopropyl)ethynyl]thiophen-2-yl}propan-2-yl)pyrimidine
null
null
null
InChI=1S/C25H32N8O/c1-15(2)32-22(34)19-13-27-24(28-18-8-7-17-12-26-10-9-16(17)11-18)30-21(19)33(32)20-14-31(6)23(29-20)25(3,4)5/h7-8,11,13-15,26H,9-10,12H2,1-6H3,(H,27,28,30)
AGQYXQCQYFXYEV-UHFFFAOYSA-N
CC(C)N1C(=O)C2=CN=C(N=C2N1C3=CN(C(=N3)C(C)(C)C)C)NC4=CC5=C(CNCC5)C=C4
C25H32N8O
CC(C)N1C(=O)C2=CN=C(N=C2N1C3=CN(C(=N3)C(C)(C)C)C)NC4=CC5=C(CNCC5)C=C4
1-(2-tert-butyl-1-methylimidazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
1-(2-tert-butyl-1-methyl-1H-imidazol-4-yl)-2-(propan-2-yl)-6-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one
null
null
null
InChI=1S/C24H24Cl3N3O6/c1-4-34-24(31)21(29-32-2)16-8-6-5-7-15(16)13-28-36-22(14-9-10-14)23(30-33-3)35-18-12-11-17(25)19(26)20(18)27/h5-8,11-14,22H,4,9-10H2,1-3H3/b28-13+,29-21+,30-23-
AGRABIRZEGRCER-HGNFJAGGSA-N
CCOC(=O)C(=N\OC)\C1=C(/C=N/OC(C2CC2)C(\OC2=C(Cl)C(Cl)=C(Cl)C=C2)=N\OC)C=CC=C1
C24H24Cl3N3O6
null
null
ethyl (2E)-2-{2-[(1E)-{[(2Z)-1-cyclopropyl-2-(methoxyimino)-2-(2,3,4-trichlorophenoxy)ethoxy]imino}methyl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C12H9BrF4N4O4S/c13-6-1-7(26(18,23)24)10(19-3-6)21-5-20-8(2-9(21)22)25-4-12(16,17)11(14)15/h1-3,5,11H,4H2,(H2,18,23,24)
AGRBLHYRGYZSBF-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=CC(Br)=C1)N1C=NC(OCC(F)(F)C(F)F)=CC1=O
C12H9BrF4N4O4S
null
null
5-bromo-2-[6-oxo-4-(2,2,3,3-tetrafluoropropoxy)-1,6-dihydropyrimidin-1-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C16H11NO3/c18-16(13-6-2-1-3-7-13)20-14-10-4-8-12-9-5-11-17(19)15(12)14/h1-11H
AGRDEIIJBVVDFU-UHFFFAOYSA-N
null
C16H11NO3
null
(1-oxidoquinolin-1-ium-8-yl) benzoate
1-oxo-1λ⁵-quinolin-8-yl benzoate
null
null
null
InChI=1S/C36H37F3N8O/c1-5-24-26(38)9-6-19-12-21(40)13-25(28(19)24)31-30(39)32-29-33(42-31)46(4)27-14-22-7-8-23(41-22)16-47(27)34(29)44-35(43-32)48-18-36(2)17-45(3)11-10-20(36)15-37/h1,6,9,12-13,15,22-23,27,41H,7-8,10-11,14,16-18,40H2,2-4H3/b20-15-/t22-,23+,27-,36+/m0/s1
AGRFRLVRDHSMPW-IIFSKDQRSA-N
[H][C@@]12CC[C@@]([H])(C[C@@]3([H])N(C)C4=NC(=C(F)C5=C4C(=NC(OC[C@@]4(C)CN(C)CC\C4=C\F)=N5)N3C1)C1=CC(N)=CC3=C1C(C#C)=C(F)C=C3)N2
C36H37F3N8O
[H]C12CCC([H])(CC3([H])N(C)C4=NC(=C(F)C5=C4C(=NC(OCC4(C)CN(C)CCC4=CF)=N5)N3C1)C1=CC(N)=CC3=C1C(C#C)=C(F)C=C3)N2
null
5-ethynyl-6-fluoro-4-[(4R,7S,9S)-14-fluoro-17-{[(3R,4Z)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy}-10-methyl-2,10,12,16,18,20-hexaazapentacyclo[9.7.1.1⁴,⁷.0²,⁹.0¹⁵,¹⁹]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-amine
null
null
null
InChI=1S/C26H28N6O2/c1-26(2,3)34-25(33)32-10-8-16(9-11-32)21-15-28-22-12-18(4-5-20(21)22)30-23-7-6-19-17(13-27)14-29-24(19)31-23/h4-7,12,14-16,28H,8-11H2,1-3H3,(H2,29,30,31)
AGRGRMBUWDGRKW-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C1=CNC2=CC(NC3=CC=C4C(NC=C4C#N)=N3)=CC=C12
C26H28N6O2
CC(C)(C)OC(=O)N1CCC(CC1)C2=CNC3=C2C=CC(=C3)NC4=NC5=C(C=C4)C(=CN5)C#N
tert-butyl 4-[6-[(3-cyano-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]-1H-indol-3-yl]piperidine-1-carboxylate
tert-butyl 4-[6-({3-cyano-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)-1H-indol-3-yl]piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0002411","CHEMONTID:0000283","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0002451","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000...
{"us":3}
null
InChI=1S/C22H17F2N9O/c1-11-26-5-6-33(11)14-8-15(23)18(16(24)9-14)29-21(34)19-17(27-10-28-19)12-3-2-4-13(7-12)20-30-22(25)32-31-20/h2-10H,1H3,(H,27,28)(H,29,34)(H3,25,30,31,32)
AGRQBQIPUUQMTF-UHFFFAOYSA-N
CC1=NC=CN1C1=CC(F)=C(NC(=O)C2=C(NC=N2)C2=CC(=CC=C2)C2=NN=C(N)N2)C(F)=C1
C22H17F2N9O
null
null
5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-[2,6-difluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C50H86N14O13/c1-9-28(8)40(64-41(68)31(52)13-10-11-19-51)48(75)61-36(24-65)45(72)57-32(14-12-20-56-50(54)55)42(69)59-34(23-37(53)67)43(70)58-33(22-29-15-17-30(66)18-16-29)44(71)62-39(27(6)7)47(74)63-38(26(4)5)46(73)60-35(49(76)77)21-25(2)3/h15-18,25-28,31-36,38-40,65-66H,9-14,19-24,51-52H2,1-8H3,(H2,53,67)(H,57...
AGRRAGIRRFCZQM-ZUWRCKEFSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
C50H86N14O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanamido]-3-hydroxypropanamido]pentanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C19H16F8N4O2/c1-30-6-5-9(15-28-7-12(19(25,26)27)31(15)8-18(22,23)24)13(17(30)33)16(32)29-11-4-2-3-10(20)14(11)21/h2-4,7,9,13H,5-6,8H2,1H3,(H,29,32)
AGRVQNPJXLIMPB-UHFFFAOYSA-N
CN1CCC(C(C(=O)NC2=C(F)C(F)=CC=C2)C1=O)C1=NC=C(N1CC(F)(F)F)C(F)(F)F
C19H16F8N4O2
null
null
N-(2,3-difluorophenyl)-1-methyl-2-oxo-4-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-3-carboxamide
null
null
null
InChI=1S/C28H31NO9S/c30-25-23(18-37-39(33,34)19-22-14-8-3-9-15-22)38-27(35-16-20-10-4-1-5-11-20)24(26(25)31)29-28(32)36-17-21-12-6-2-7-13-21/h1-15,23-27,30-31H,16-19H2,(H,29,32)/t23-,24-,25-,26-,27+/m1/s1
AGRYFVHQRBFIOY-ACFIUOAZSA-N
O[C@H]1[C@H](O)[C@@H](NC(=O)OCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)O[C@@H]1CO[S](=O)(=O)CC1=CC=CC=C1
C28H31NO9S
OC1C(O)C(NC(=O)OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)OC1COS(=O)(=O)CC1=CC=CC=C1
null
benzyl N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-[(phenylmethanesulfonyloxy)methyl]oxan-3-yl]carbamate
null
null
null
InChI=1S/C35H51F3O4/c1-20(9-7-11-26(39)29-25(36)10-8-12-27(29)40-6)21-13-14-22-30-23(15-17-33(21,22)4)34(5)18-16-28-31(42-32(2,3)41-28)24(34)19-35(30,37)38/h8,10,12,20-24,26,28,30-31,39H,7,9,11,13-19H2,1-6H3/t20-,21-,22+,23+,24+,26?,28+,30+,31-,33-,34-/m1/s1
AGRYMMAZYZAXSA-WIVPVJIXSA-N
[H][C@]12CC[C@@]3(C)[C@@]([H])(CC(F)(F)[C@@]4([H])[C@]5([H])CC[C@]([H])([C@H](C)CCCC(O)C6=C(OC)C=CC=C6F)[C@@]5(C)CC[C@]34[H])[C@@]1([H])OC(C)(C)O2
C35H51F3O4
[H]C12CCC3(C)C([H])(CC(F)(F)C4([H])C5([H])CCC([H])(C(C)CCCC(O)C6=C(OC)C=CC=C6F)C5(C)CCC34[H])C1([H])OC(C)(C)O2
null
(5R)-5-[(1S,2R,5S,9R,10R,13S,14S,17R,18R)-12,12-difluoro-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosan-17-yl]-1-(2-fluoro-6-methoxyphenyl)hexan-1-ol
null
null
null
InChI=1S/C10H8BrClN4O/c11-8-4-15-9(13)10(16-8)17-5-6-1-7(12)3-14-2-6/h1-4H,5H2,(H2,13,15)
AGRZHCHFPKZHQO-UHFFFAOYSA-N
C1=C(C=NC=C1Cl)COC2=NC(=CN=C2N)Br
C10H8BrClN4O
C1=C(C=NC=C1Cl)COC2=NC(=CN=C2N)Br
5-bromo-3-[(5-chloro-3-pyridinyl)methoxy]pyrazin-2-amine
5-bromo-3-[(5-chloropyridin-3-yl)methoxy]pyrazin-2-amine
null
null
null
InChI=1S/C24H22Cl2FNO4/c1-3-10-32-24(31)22(14(2)29)21(30)12-18(17-8-5-9-20(25)23(17)26)19(13-28)15-6-4-7-16(27)11-15/h4-9,11,18-19,22H,3,10,12H2,1-2H3/t18-,19-,22?/m0/s1
AGRZWRFOPBCHTI-NVPCEHRXSA-N
CCCOC(=O)C(C(C)=O)C(=O)C[C@H]([C@@H](C#N)C1=CC(F)=CC=C1)C1=C(Cl)C(Cl)=CC=C1
C24H22Cl2FNO4
null
null
propyl (5R,6R)-2-acetyl-6-cyano-5-(2,3-dichlorophenyl)-6-(3-fluorophenyl)-3-oxohexanoate
null
null
null
InChI=1S/C9H18I2/c1-9(2,3)8(4-6-10)5-7-11/h8H,4-7H2,1-3H3
AGSFXVXLTWYRFS-UHFFFAOYSA-N
CC(C)(C)C(CCI)CCI
C9H18I2
null
null
1-iodo-3-(2-iodoethyl)-4,4-dimethylpentane
null
null
null
InChI=1S/C34H26Cl2F3N5O5S2/c1-17-12-19(13-17)26-28(44(42-29(26)51-40)27-22(35)15-20(16-23(27)36)34(37,38)39)41-33(47)49-32(31(46)50-21-9-4-3-5-10-21)48-30(45)25-14-18-8-6-7-11-24(18)43(25)2/h3-11,14-16,19,32H,1,12-13,40H2,2H3,(H,41,47)
AGSHCIZYWQNAAG-UHFFFAOYSA-N
CN1C(=CC2=CC=CC=C12)C(=O)OC(OC(=O)NC1=C(C2CC(=C)C2)C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)SC1=CC=CC=C1
C34H26Cl2F3N5O5S2
null
null
1-({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl]carbamoyl}oxy)-2-oxo-2-(phenylsulfanyl)ethyl 1-methyl-1H-indole-2-carboxylate
null
null
null
InChI=1S/C23H20ClF3N2O4/c1-10(2)29-17(11-5-7-14(8-6-11)23(25,26)27)21(24)28-16(22(29)33)20(32)15-18(30)12-3-4-13(9-12)19(15)31/h5-8,10,12-13,30H,3-4,9H2,1-2H3
AGSHSBCXVIFCMV-UHFFFAOYSA-N
CC(C)N1C(=O)C(=NC(Cl)=C1C1=CC=C(C=C1)C(F)(F)F)C(=O)C1=C(O)C2CCC(C2)C1=O
C23H20ClF3N2O4
null
null
5-chloro-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-1-(propan-2-yl)-6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/2C3H4N2.C2H6OS.4Cl.Ru/c2*1-2-5-3-4-1;1-4(2)3;;;;;/h1-3H,(H,4,5);1-4H;1-2H3;;;;;/q;;;4*-1;+3/p+1/i2*1D,2D,3D;1D3,2D3;;;;;/hD2
AGSHTNMMDWZXSV-GXHGKTEJSA-O
[H+].[2H]N1C([2H])=NC([2H])=C1[2H].[2H]N1C([2H])=C([2H])[N](=C1[2H])[Ru+3]([Cl-])([Cl-])([Cl-])([Cl-])[S](=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
C8H15Cl4N4ORuS
null
null
null
null
null
null
InChI=1S/C16H19N/c1-12-6-5-7-14(10-12)15-11-13(2)8-9-16(15)17(3)4/h5-11H,1-4H3
AGSIPSYUMNSOFP-UHFFFAOYSA-N
CN(C)C1=C(C=C(C)C=C1)C1=CC(C)=CC=C1
C16H19N
CC1=CC(=C(C=C1)N(C)C)C2=CC(=CC=C2)C
N,N,4-trimethyl-2-(3-methylphenyl)aniline
N,N,3',5-tetramethyl-[1,1'-biphenyl]-2-amine
{"alternativeparents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003964","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000041","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000041","substituent...
null
null
InChI=1S/C60H42N4/c1-60(2)53-28-16-14-26-49(53)51-34-35-52-50-27-15-17-29-54(50)64(56(52)55(51)60)59-62-57(42-22-10-5-11-23-42)61-58(63-59)43-32-30-40(31-33-43)45-36-44(39-18-6-3-7-19-39)37-46(38-45)48-25-13-12-24-47(48)41-20-8-4-9-21-41/h3-38H,1-2H3
AGSIQSXYHPOPDE-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2N1C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C60H42N4
null
null
2-[4-(5-{[1,1'-biphenyl]-2-yl}-[1,1'-biphenyl]-3-yl)phenyl]-4-{12,12-dimethyl-11H,12H-indeno[2,1-a]carbazol-11-yl}-6-phenyl-1,3,5-triazine
null
null
null