Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/C18H19N5O9S3/c19-20-8-9-21-33(25,26)13-6-4-12(5-7-13)22-23-17-15(35(30,31)32)10-11-2-1-3-14(34(27,28)29)16(11)18(17)24/h1-7,10,20-21,24H,8-9,19H2,(H,27,28,29)(H,30,31,32)
AHJKKMCQBHOHTO-UHFFFAOYSA-N
NNCCN[S](=O)(=O)C1=CC=C(C=C1)N=NC1=C(O)C2=C(C=CC=C2[S](O)(=O)=O)C=C1[S](O)(=O)=O
C18H19N5O9S3
null
null
7-(2-{4-[(2-hydrazinylethyl)sulfamoyl]phenyl}diazen-1-yl)-8-hydroxynaphthalene-1,6-disulfonic acid
null
null
null
InChI=1S/C30H28N2O14S2/c33-31(34)23-1-5-27(6-2-23)45-47(37,38)29-13-9-25(10-14-29)43-21-19-41-17-18-42-20-22-44-26-11-15-30(16-12-26)48(39,40)46-28-7-3-24(4-8-28)32(35)36/h1-16H,17-22H2
AHJMBLCRYUVOCW-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(O[S](=O)(=O)C2=CC=C(OCCOCCOCCOC3=CC=C(C=C3)[S](=O)(=O)OC3=CC=C(C=C3)[N](=O)=O)C=C2)C=C1
C30H28N2O14S2
O=N(=O)C1=CC=C(OS(=O)(=O)C2=CC=C(OCCOCCOCCOC3=CC=C(C=C3)S(=O)(=O)OC3=CC=C(C=C3)N(=O)=O)C=C2)C=C1
null
4-nitrophenyl 4-{2-[2-(2-{4-[(4-nitrophenoxy)sulfonyl]phenoxy}ethoxy)ethoxy]ethoxy}benzene-1-sulfonate
null
null
null
InChI=1S/C38H50O10S2/c1-27-15-19-29(20-16-27)49(39)35(11-9-13-37(43-5)44-6)31-23-34(48-26-42-4)32(24-33(31)47-25-41-3)36(12-10-14-38(45-7)46-8)50(40)30-21-17-28(2)18-22-30/h11-12,15-24,37-38H,9-10,13-14,25-26H2,1-8H3/b35-11+,36-12+/t49-,50-/m0/s1
AHJNQRBKYCRTOE-VOQDDUDRSA-N
COCOC1=CC(\C(=C/CCC(OC)OC)[S@@](=O)C2=CC=C(C)C=C2)=C(OCOC)C=C1\C(=C/CCC(OC)OC)[S@@](=O)C1=CC=C(C)C=C1
C38H50O10S2
null
null
1,4-bis[(1E)-5,5-dimethoxy-1-[(S)-4-methylbenzenesulfinyl]pent-1-en-1-yl]-2,5-bis(methoxymethoxy)benzene
null
null
null
InChI=1S/C26H26Br2F3N5O2/c1-14-15(2)36(22-19(27)12-18(13-20(22)28)26(29,30)31)24-21(14)23(32-16(3)33-24)34-6-4-17(5-7-34)25(37)35-8-10-38-11-9-35/h4,12-13H,5-11H2,1-3H3
AHJQITMTACIMQN-UHFFFAOYSA-N
CC1=C(C)C2=C(N=C(C)N=C2N1C1=C(Br)C=C(C=C1Br)C(F)(F)F)N1CCC(=CC1)C(=O)N1CCOCC1
C26H26Br2F3N5O2
null
null
4-(1-{7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,2,3,6-tetrahydropyridine-4-carbonyl)morpholine
null
null
null
InChI=1S/C17H15Cl2FN4O4/c1-4-6-27-17(25)9(3)28-16-10(18)7-11(20)15(24(16)26)14-13(19)12(8-21)23(5-2)22-14/h4,7,9H,1,5-6H2,2-3H3
AHJQKIGROIEGAN-UHFFFAOYSA-N
CCN1N=C(C(Cl)=C1C#N)C1=C(F)C=C(Cl)C(OC(C)C(=O)OCC=C)=[N]1=O
C17H15Cl2FN4O4
null
null
prop-2-en-1-yl 2-{[3-chloro-6-(4-chloro-5-cyano-1-ethyl-1H-pyrazol-3-yl)-5-fluoro-1-oxo-1λ⁵-pyridin-2-yl]oxy}propanoate
null
null
null
InChI=1S/C25H21F3N4O3.C2HF3O2/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-10-35-21(20)23(31-22)32-8-11-34-12-9-32;3-2(4,5)1(6)7/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,29,33);(H,6,7)
AHJSQMZPDDKWQM-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CC1=CC=C(NC(=O)C2=CC(=CC=C2)C(F)(F)F)C=C1C1=NC(N2CCOCC2)=C2OC=CC2=N1
C27H22F6N4O5
null
null
N-{4-methyl-3-[4-(morpholin-4-yl)furo[3,2-d]pyrimidin-2-yl]phenyl}-3-(trifluoromethyl)benzamide; trifluoroacetic acid
null
null
null
InChI=1S/C19H27N7O8/c1-18(2)14(29)26(17(31)24(18)3)8-10(12(28)23-32)25(9-11(20)27)15(30)19(6-5-7-19)13-21-22-16(33-4)34-13/h10,32H,5-9H2,1-4H3,(H2,20,27)(H,23,28)/t10-/m1/s1
AHJUSMCTUKZICJ-SNVBAGLBSA-N
COC1=NN=C(O1)C1(CCC1)C(=O)N(CC(N)=O)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO
C19H27N7O8
COC1=NN=C(O1)C1(CCC1)C(=O)N(CC(N)=O)C(CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO
null
(2R)-2-[N-(carbamoylmethyl)-1-[1-(5-methoxy-1,3,4-oxadiazol-2-yl)cyclobutyl]formamido]-N-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
null
null
null
InChI=1S/C12H12O2S/c1-3-8-11(13)9-6-4-5-7-10(9)14-12(8)15-2/h4-7H,3H2,1-2H3
AHJVDPYXJOMLCT-UHFFFAOYSA-N
CCC1=C(OC2=CC=CC=C2C1=O)SC
C12H12O2S
null
null
3-ethyl-2-(methylsulfanyl)-4H-chromen-4-one
null
null
null
InChI=1S/C32H49N3O3/c1-19(2)21-11-14-32(18-38-20(3)36)16-15-30(7)22(26(21)32)9-10-25-29(6)17-23(34-35-33)27(37)28(4,5)24(29)12-13-31(25,30)8/h21-26H,1,9-18H2,2-8H3/t21-,22+,23+,24-,25+,26+,29-,30+,31+,32+/m0/s1
AHJWJBSEIPCJQL-TYVZXKMCSA-N
[H][C@]12[C@@H](CC[C@]1(COC(C)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)C[C@@H](N=[N+]=[N-])C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
C32H49N3O3
null
null
[(1R,3aS,5aR,5bR,7aR,10R,11aR,11bR,13aR,13bR)-10-azido-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
null
null
null
InChI=1S/C20H16Cl2N4O5S2/c21-12-5-25(6-13(22)17(12)28)7-14(27)24-15-18(29)26-16(20(30)31)10(9-33-19(15)26)8-32-11-1-3-23-4-2-11/h1-6,15,19H,7-9H2,(H,24,27)(H,30,31)/t15-,19-/m1/s1
AHJWVZOBIHRXPG-DNVCBOLYSA-N
[H][C@]12SCC(CSC3=CC=NC=C3)=C(N1C(=O)[C@H]2NC(=O)CN1C=C(Cl)C(=O)C(Cl)=C1)C(O)=O
C20H16Cl2N4O5S2
[H]C12SCC(CSC3=CC=NC=C3)=C(N1C(=O)C2NC(=O)CN1C=C(Cl)C(=O)C(Cl)=C1)C(O)=O
null
(6R,7R)-7-[2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetamido]-8-oxo-3-[(pyridin-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C56H28B2N4O2/c1-5-17-39-29(11-1)31-13-9-19-41-49(31)53(59-39)33-23-25-47-51-55(33)61(41)43-28-44-38(27-37(43)57(51)35-15-3-7-21-45(35)63-47)58-36-16-4-8-22-46(36)64-48-26-24-34-54-50-32(30-12-2-6-18-40(30)60-54)14-10-20-42(50)62(44)56(34)52(48)58/h1-28H
AHJXEXQSRWHRIA-UHFFFAOYSA-N
B12C3=CC=CC=C3OC4=C1C5=C(C=C4)C6=NC7=CC=CC=C7C8=C6C(=CC=C8)N5C9=CC1=C(B3C4=CC=CC=C4OC4=C3C3=C(C=C4)C4=NC5=CC=CC=C5C5=C4C(=CC=C5)N13)C=C29
C56H28B2N4O2
B12C3=CC=CC=C3OC4=C1C5=C(C=C4)C6=NC7=CC=CC=C7C8=C6C(=CC=C8)N5C9=CC1=C(B3C4=CC=CC=C4OC4=C3C3=C(C=C4)C4=NC5=CC=CC=C5C5=C4C(=CC=C5)N13)C=C29
12,52-dioxa-18,30,34,46-tetraza-1,5-diboraheptadecacyclo[32.24.2.213,16.117,25.135,39.02,33.04,31.05,14.06,11.015,30.019,24.040,45.048,60.051,59.053,58.029,62.047,61]tetrahexaconta-2(33),3,6,8,10,13,15,17,19,21,23,25(62),26,28,31,35,37,39(61),40,42,44,46,48(60),49,51(59),53,55,57,63-nonacosaene
23,41-dioxa-1,5,17,56-tetraaza-30,34-diboraheptadecacyclo[40.2.16.2¹⁹,²².1⁶,¹⁰.1⁴⁵,⁴⁹.0²,³³.0⁴,³¹.0⁵,²⁰.0¹¹,¹⁶.0²¹,³⁰.0²⁴,²⁹.0³⁴,⁴³.0³⁵,⁴⁰.0⁴⁴,⁵⁸.0⁵⁰,⁵⁵.0¹⁸,⁶⁴.0⁵⁷,⁶¹]tetrahexaconta-2,4(31),6,8,10(64),11,13,15,17,19,21,24,26,28,32,35,37,39,42,44(58),45,47,49(61),50,52,54,56,59,62-nonacosaene
null
null
null
InChI=1S/C18H12ClN4O.2Br.Sb/c19-14-9-7-13(8-10-14)18(24)23-22-17(15-5-1-3-11-20-15)16-6-2-4-12-21-16;;;/h1-12H;;;/q3*-1;+3
AHJXUIVRHRDMDT-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=[O][Sb+3]2([Br-])([Br-])[N]([N-]1)=C(C1=CC=CC=[N]21)C1=CC=CC=N1
C18H12Br2ClN4OSb
null
null
null
null
null
null
InChI=1S/C25H33ClN6O6S2/c1-5-7-8-12-15-20(33)37-22(21(39)29(3)18-13-10-9-11-14-18)38-25(34)30(4)24(28-32(35)36)31(6-2)17-19-16-27-23(26)40-19/h9-11,13-14,16,22H,5-8,12,15,17H2,1-4H3/b28-24-
AHJYHDXLQNIKKB-COOPMVRXSA-N
CCCCCCC(=O)OC(OC(=O)N(C)C(=N\[N](=O)=O)\N(CC)CC1=CN=C(Cl)S1)C(=S)N(C)C1=CC=CC=C1
C25H33ClN6O6S2
null
null
({[(E)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethyl-N'-nitrocarbamimidoyl](methyl)carbamoyl}oxy)[methyl(phenyl)carbamothioyl]methyl heptanoate
null
null
null
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7-8,13H,4-6,11H2,1-3H3/t7-,8-/m1/s1
AHJZEZIYOBGVSK-HTQZYQBOSA-N
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CN)C1
C10H20N2O3
CC(C)(C)OC(=O)N1CC(C(C1)O)CN
tert-butyl (3R,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
null
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002416","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclas...
{"ep":1,"us":3}
null
InChI=1S/C21H18F9N5O/c1-3-12-5-7-35(32-12)16-14(19(22,23)24)8-11(9-15(16)20(25,26)27)4-6-31-18(36)13-10-34(2)33-17(13)21(28,29)30/h5,7-10H,3-4,6H2,1-2H3,(H,31,36)
AHKADYCLZRLVCE-UHFFFAOYSA-N
CCC1=NN(C=C1)C1=C(C=C(CCNC(=O)C2=CN(C)N=C2C(F)(F)F)C=C1C(F)(F)F)C(F)(F)F
C21H18F9N5O
null
null
N-{2-[4-(3-ethyl-1H-pyrazol-1-yl)-3,5-bis(trifluoromethyl)phenyl]ethyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C24H27F3N2O4S/c1-15(2)33-22-14-21(22)29-20-8-7-19(13-17(20)6-9-23(29)30)28-34(31,32)11-10-16-4-3-5-18(12-16)24(25,26)27/h3-5,7-8,12-13,15,21-22,28H,6,9-11,14H2,1-2H3
AHKBDWXQQOIBIS-UHFFFAOYSA-N
CC(C)OC1CC1N1C(=O)CCC2=CC(N[S](=O)(=O)CCC3=CC(=CC=C3)C(F)(F)F)=CC=C12
C24H27F3N2O4S
CC(C)OC1CC1N1C(=O)CCC2=CC(NS(=O)(=O)CCC3=CC(=CC=C3)C(F)(F)F)=CC=C12
null
N-{2-oxo-1-[2-(propan-2-yloxy)cyclopropyl]-1,2,3,4-tetrahydroquinolin-6-yl}-2-[3-(trifluoromethyl)phenyl]ethane-1-sulfonamide
null
null
null
InChI=1S/C15H15FN2O3/c16-13-3-1-12(2-4-13)11-17-9-10-21-15-7-5-14(6-8-15)18(19)20/h1-8,17H,9-11H2
AHKDDOKZPDWHSD-UHFFFAOYSA-N
C1=CC(=CC=C1CNCCOC2=CC=C(C=C2)[N+](=O)[O-])F
C15H15FN2O3
C1=CC(=CC=C1CNCCOC2=CC=C(C=C2)[N+](=O)[O-])F
N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
[(4-fluorophenyl)methyl][2-(4-nitrophenoxy)ethyl]amine
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0004612","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0002228","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:000394...
{"wo":1}
null
InChI=1S/C23H20ClN3OS/c1-29-20-10-4-9-18-21(20)22(17-8-3-2-6-15(17)7-5-13-28)27-23(26-18)19-14-16(24)11-12-25-19/h2-4,6,8-12,14,28H,5,7,13H2,1H3
AHKFGGYAMBRDAT-UHFFFAOYSA-N
CSC1=CC=CC2=C1C(=NC(=N2)C1=CC(Cl)=CC=N1)C1=C(CCCO)C=CC=C1
C23H20ClN3OS
null
null
3-{2-[2-(4-chloropyridin-2-yl)-5-(methylsulfanyl)quinazolin-4-yl]phenyl}propan-1-ol
null
null
null
InChI=1S/C17H17N3O7S/c1-2-28(25,26)9-20-15(16-18-6-7-27-16)19-8-10(17(20)24)14(23)13-11(21)4-3-5-12(13)22/h6-8,21H,2-5,9H2,1H3
AHKGASIANYBJGI-UHFFFAOYSA-N
CC[S](=O)(=O)CN1C(=O)C(=CN=C1C1=NC=CO1)C(=O)C1=C(O)CCCC1=O
C17H17N3O7S
null
null
3-[(ethanesulfonyl)methyl]-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(1,3-oxazol-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H29N3O5/c1-6-16-8-17(10-19(9-16)28-4)20-12-23(30-7-2,31-26-20)22(27)25-14-18-11-21(29-5)24-13-15(18)3/h8-11,13H,6-7,12,14H2,1-5H3,(H,25,27)
AHKGICIPXBHMPU-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(CC)=CC(OC)=C1)C(=O)NCC1=C(C)C=NC(OC)=C1
C23H29N3O5
null
null
5-ethoxy-3-(3-ethyl-5-methoxyphenyl)-N-[(2-methoxy-5-methylpyridin-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C13H10BrNO/c1-16-9-3-5-11-10-4-2-8(14)6-12(10)15-13(11)7-9/h2-7,15H,1H3
AHKGUQOMPCEFCL-UHFFFAOYSA-N
COC1=CC=C2C(NC3=CC(Br)=CC=C23)=C1
C13H10BrNO
COC1=CC2=C(C=C1)C3=C(N2)C=C(C=C3)Br
2-bromo-7-methoxy-9H-carbazole
2-bromo-7-methoxy-9H-carbazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Carbazole","Indole","Anisole","Phenol ether","Alkyl aryl...
{"us":2}
null
InChI=1S/2C32H20N3.C24H22N3.Ir/c2*33-22-24-18-20-27(21-19-24)34-23-35(31-17-8-7-16-30(31)34)32-28(25-10-3-1-4-11-25)14-9-15-29(32)26-12-5-2-6-13-26;1-14(2)16-8-7-9-17-22-18(12-13-19(25-22)15(3)4)24-26-20-10-5-6-11-21(20)27(24)23(16)17;/h2*1-20H;5-11,13-15H,1-4H3;/q2*-3;-1;+7
AHKHOFIZWGOHTM-UHFFFAOYSA-N
C(C1=NC2=C3[C-]([Ir+7]45(=[C--]6N(C7=CC=CC=C7N6C6=C(C=CC=C6C6=CC=CC=C6)C6=CC=CC=C6)C6=CC=C(C=[C-]46)C#N)(=[C--]4N(C6=CC=CC=C6N4C4=C(C=CC=C4C4=CC=CC=C4)C4=CC=CC=C4)C4=CC=C(C=[C-]54)C#N)[N]4=C3N(C3=C(C(C)C)C=CC=C23)C2=CC=CC=C42)=C1)(C)C
C88H62IrN9
null
null
5',5''-dicyano-10',10''-bis({3-phenyl-[1,1'-biphenyl]-2-yl})-10,17-bis(propan-2-yl)-1λ⁵-spiro[1λ⁵,8,16-triaza-22-iridahexacyclo[17.2.1.0²,⁷.0⁸,²¹.0⁹,¹⁴.0¹⁵,²⁰]docosane-22,8':1,8''-bis([1,10]diaza-[8]iridatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadecane)]-1(21),2,2',2'',4,4',4'',6,6',6'',9,9'(22),9''(22),11,11',11'',13,13',13'',...
null
null
null
InChI=1S/C18H21N3O3/c1-4-6-8-9-16-20-12-15(17(23)14(11-19)13(3)22)18(24)21(16)10-7-5-2/h2,12,22H,4,6-10H2,1,3H3
AHKHWXPTECZECC-UHFFFAOYSA-N
CCCCCC1=NC=C(C(=O)C(C#N)=C(C)O)C(=O)N1CCC#C
C18H21N3O3
null
null
2-[1-(but-3-yn-1-yl)-6-oxo-2-pentyl-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C10H19NO5/c1-5-10(3,15)7(13)6(12)9(2,11-5)8(14)16-4/h5-7,11-13,15H,1-4H3/t5-,6+,7-,9+,10-/m0/s1
AHKKKCFGHCWELO-ZABDLSDTSA-N
COC(=O)[C@]1(C)N[C@@H](C)[C@](C)(O)[C@@H](O)[C@H]1O
C10H19NO5
COC(=O)C1(C)NC(C)C(C)(O)C(O)C1O
methyl (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-2,5,6-trimethylpiperidine-2-carboxylate
methyl (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-2,5,6-trimethylpiperidine-2-carboxylate
{"alternativeParents":["CHEMONTID:0002411","CHEMONTID:0001713","CHEMONTID:0001670","CHEMONTID:0003416","CHEMONTID:0001661","CHEMONTID:0001897","CHEMONTID:0002286","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000394","...
null
null
InChI=1S/C20H18ClF3N4O3/c1-2-3-11-31-18(30)28-15-12-13(21)6-7-14(15)27-17(29)19(28,20(22,23)24)8-4-5-16-25-9-10-26-16/h6-7,9-10,12H,2-3,8,11H2,1H3,(H,25,26)(H,27,29)
AHKNGIULWXYXLJ-UHFFFAOYSA-N
CCCCOC(=O)N1C2=CC(Cl)=CC=C2NC(=O)C1(CC#CC1=NC=CN1)C(F)(F)F
C20H18ClF3N4O3
null
null
butyl 7-chloro-2-[3-(1H-imidazol-2-yl)prop-2-yn-1-yl]-3-oxo-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
null
null
null
InChI=1S/C20H18ClF3N2O5/c1-19(2,3)31-18(28)30-15-14(17(27)26(4)25-16(15)20(22,23)24)11-7-8-29-13-6-5-10(21)9-12(11)13/h5-7,9H,8H2,1-4H3
AHKSHLTTWNNJOG-UHFFFAOYSA-N
CN1N=C(C(OC(=O)OC(C)(C)C)=C(C1=O)C1=CCOC2=CC=C(Cl)C=C12)C(F)(F)F
C20H18ClF3N2O5
null
null
tert-butyl 5-(6-chloro-2H-chromen-4-yl)-1-methyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C21H22ClN9O3S/c1-13-24-7-8-30(13)16-4-6-18(25-11-16)28-21(32)20-27-19(12-26-35(2,33)34)29-31(20)17-5-3-15(22)9-14(17)10-23/h3-9,11,26H,10,12,23H2,1-2H3,(H,25,28,32)
AHKUFPJFYZNSOV-UHFFFAOYSA-N
CC1=NC=CN1C1=CC=C(NC(=O)C2=NC(CN[S](C)(=O)=O)=NN2C2=C(CN)C=C(Cl)C=C2)N=C1
C21H22ClN9O3S
CC1=NC=CN1C1=CC=C(NC(=O)C2=NC(CNS(C)(=O)=O)=NN2C2=C(CN)C=C(Cl)C=C2)N=C1
null
1-[2-(aminomethyl)-4-chlorophenyl]-3-(methanesulfonamidomethyl)-N-[5-(2-methyl-1H-imidazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C32H41FN2O5S2/c1-5-41(36,37)20-6-19-40-28-12-14-31(30(33)22-28)34-42(38,39)29-13-9-26-23-35(18-16-25(26)21-29)17-15-24-7-10-27(11-8-24)32(2,3)4/h7-14,21-22,34H,5-6,15-20,23H2,1-4H3
AHKUVSFHINQXJN-UHFFFAOYSA-N
CCS(=O)(=O)CCCOC1=CC(=C(C=C1)NS(=O)(=O)C2=CC3=C(CN(CC3)CCC4=CC=C(C=C4)C(C)(C)C)C=C2)F
C32H41FN2O5S2
CCS(=O)(=O)CCCOC1=CC(=C(C=C1)NS(=O)(=O)C2=CC3=C(CN(CC3)CCC4=CC=C(C=C4)C(C)(C)C)C=C2)F
2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-ethylsulfonylpropoxy)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
2-[2-(4-tert-butylphenyl)ethyl]-N-{4-[3-(ethanesulfonyl)propoxy]-2-fluorophenyl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
null
{"us":1}
null
InChI=1S/C20H15ClFN3O/c21-20-15-8-4-5-9-17(15)24-25(20)18-11-19(13(12-23)10-16(18)22)26-14-6-2-1-3-7-14/h1-3,6-7,10-11H,4-5,8-9H2
AHKWPOJMTDQTGM-UHFFFAOYSA-N
FC1=CC(C#N)=C(OC2=CC=CC=C2)C=C1N1N=C2CCCCC2=C1Cl
C20H15ClFN3O
FC1=CC(C#N)=C(OC2=CC=CC=C2)C=C1N1N=C2CCCCC2=C1Cl
null
4-(3-chloro-4,5,6,7-tetrahydro-2H-indazol-2-yl)-5-fluoro-2-phenoxybenzonitrile
null
null
null
InChI=1S/C29H30Br2N2O5S2/c1-28(2)17-27(34)32(29(3)14-15-29)26-13-12-24(16-25(26)28)33(39(35,36)18-20-4-8-22(30)9-5-20)40(37,38)19-21-6-10-23(31)11-7-21/h4-13,16H,14-15,17-19H2,1-3H3
AHKZMEIIDUQWEF-UHFFFAOYSA-N
CC1(CC1)N1C(=O)CC(C)(C)C2=CC(=CC=C12)N([S](=O)(=O)CC1=CC=C(Br)C=C1)[S](=O)(=O)CC1=CC=C(Br)C=C1
C29H30Br2N2O5S2
null
null
1-(4-bromophenyl)-N-[(4-bromophenyl)methanesulfonyl]-N-[4,4-dimethyl-1-(1-methylcyclopropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
null
null
null
InChI=1S/C25H22F3N3O3S2/c1-14-30-21(22(36-14)15-5-7-16(8-6-15)25(26,27)28)24(33)31-10-12-35-20(31)13-29-23(32)18-3-2-4-19-17(18)9-11-34-19/h2-8,20H,9-13H2,1H3,(H,29,32)
AHLATHNEZYMCBG-UHFFFAOYSA-N
CC1=NC(=C(S1)C2=CC=C(C=C2)C(F)(F)F)C(=O)N3CCSC3CNC(=O)C4=C5CCOC5=CC=C4
C25H22F3N3O3S2
CC1=NC(=C(S1)C2=CC=C(C=C2)C(F)(F)F)C(=O)N3CCSC3CNC(=O)C4=C5CCOC5=CC=C4
N-[[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
N-[(3-{2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}-1,3-thiazolidin-2-yl)methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
{"alternativeParents":["CHEMONTID:0004189","CHEMONTID:0002637","CHEMONTID:0002008","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0000226","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001666","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003862","CHEMONTID:0000278","CHEMONTID:000151...
{"ca":1,"cn":1,"wo":1}
null
InChI=1S/C22H19BrN2O2S/c1-28(26,27)25-20-14-8-6-12-18(20)21(16-9-3-2-4-10-16)22(25)24-15-17-11-5-7-13-19(17)23/h2-14,24H,15H2,1H3
AHLBSVAVNGYOJD-UHFFFAOYSA-N
C[S](=O)(=O)N1C(NCC2=C(Br)C=CC=C2)=C(C2=CC=CC=C12)C1=CC=CC=C1
C22H19BrN2O2S
null
null
N-[(2-bromophenyl)methyl]-1-methanesulfonyl-3-phenyl-1H-indol-2-amine
null
null
null
InChI=1S/C28H32N4O3S/c1-5-8-19-9-7-10-24(32-28(33)31(4)29-30-32)23(19)16-34-25-14-13-21(15-22(25)20-11-12-20)27-18(3)26(17-35-27)36-6-2/h7,9-10,13-15,17,20H,5-6,8,11-12,16H2,1-4H3
AHLCOQCILCUAMG-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(C)C(SCC)=CO1)C1CC1
C28H32N4O3S
null
null
1-[2-({2-cyclopropyl-4-[4-(ethylsulfanyl)-3-methylfuran-2-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C49H44N3O.Pt/c1-31-26-34(28-35(27-31)42-21-13-14-25-50-42)37-20-15-22-43-44(37)51-47(40-29-36(48(2,3)4)30-41(46(40)53)49(5,6)7)52(43)45-38-19-12-11-18-33(38)23-24-39(45)32-16-9-8-10-17-32;/h8-27,29-30,53H,1-7H3;/q-1;+2/p-1
AHLDMFJBVWETHW-UHFFFAOYSA-M
CC1=CC2=[C-]3C(=C1)C1=CC=CC4=C1[N]1=C(N4C4=C(C=CC5=C4C=CC=C5)C4=CC=CC=C4)C4=CC(=CC(=C4[O-][Pt++]31[N]1=CC=CC=C21)C(C)(C)C)C(C)(C)C |c:3,5,10,12,15,21,23,26,28,33,35,40,42,51,t:1,8,19,31,38,49,53,(14.02,3.4,;13.34,4.78,;14.14,5.87,;13.51,6.97,;12.05,7.25,;11.5,5.99,;11.99,4.79,;10.5,5.47,;10.47,4.11,;9.23,3.54,;8.1,4.29...
C49H43N3OPt
null
null
null
null
null
null
InChI=1S/C28H18ClNO2/c1-17-14-21(29)16-24-27(17)32-28(30-24)20-11-8-18(9-12-20)6-7-19-10-13-23-22-4-2-3-5-25(22)31-26(23)15-19/h2-16H,1H3/b7-6+
AHLDMWWHFLCBED-VOTSOKGWSA-N
CC1=C2OC(=NC2=CC(Cl)=C1)C1=CC=C(\C=C\C2=CC=C3C(OC4=CC=CC=C34)=C2)C=C1
C28H18ClNO2
null
null
5-chloro-7-methyl-2-{4-[(E)-2-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}ethenyl]phenyl}-1,3-benzoxazole
null
null
null
InChI=1S/C15H17F3N2O4.Li/c16-15(17,18)12-4-3-11(14(22)23)13(21)20(12)6-5-19-7-9-1-2-10(8-19)24-9;/h3-4,9-10H,1-2,5-8H2,(H,22,23);
AHLGTNQPEATOLZ-UHFFFAOYSA-N
[Li].OC(=O)C1=CC=C(N(CCN2CC3CCC(C2)O3)C1=O)C(F)(F)F
C15H17F3LiN2O4
[Li].OC(=O)C1=CC=C(N(CCN2CC3CCC(C2)O3)C1=O)C(F)(F)F
null
1-(2-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}ethyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid lithium
null
null
null
InChI=1S/C25H17BrClF3N4O2/c26-17-11-16(23(35)31-13-9-10-13)22(15-6-2-1-5-14(15)17)32-24(36)20-12-21(25(28,29)30)33-34(20)19-8-4-3-7-18(19)27/h1-8,11-13H,9-10H2,(H,31,35)(H,32,36)
AHLGTWSBHLZZGZ-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(=C1)C(=O)NC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC1CC1)C1=C(Cl)C=CC=C1
C25H17BrClF3N4O2
FC(F)(F)C1=NN(C(=C1)C(=O)NC1=C(C=C(Br)C2=C1C=CC=C2)C(=O)NC1CC1)C1=C(Cl)C=CC=C1
null
N-[4-bromo-2-(cyclopropylcarbamoyl)naphthalen-1-yl]-1-(2-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H19ClF3IN6O3S/c1-31-19(18(22(24,25)26)20(28-31)36-4)11-8-16(35-3)17(9-13(11)23)37-10-12-14(27)6-5-7-15(12)33-21(34)32(2)29-30-33/h5-9H,10H2,1-4H3
AHLHZHYMIFZPEL-UHFFFAOYSA-N
COC1=NN(C)C(=C1C(F)(F)F)C1=CC(OC)=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1Cl
C22H19ClF3IN6O3S
null
null
1-{2-[({5-chloro-2-methoxy-4-[3-methoxy-1-methyl-4-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}sulfanyl)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H25F7O2/c29-12-2-1-3-17-4-7-20(8-5-17)28(34,35)37-21-9-10-22(23(30)15-21)18-6-11-26(36-16-18)19-13-24(31)27(33)25(32)14-19/h4-5,7-10,13-15,18,26H,1-3,6,11-12,16H2/t18-,26+/m0/s1
AHLIMMIYBOYWSE-IYDXZYFESA-N
FCCCCC1=CC=C(C=C1)C(F)(F)OC1=CC(F)=C(C=C1)[C@H]1CC[C@@H](OC1)C1=CC(F)=C(F)C(F)=C1
C28H25F7O2
null
null
(2R,5R)-5-(4-{difluoro[4-(4-fluorobutyl)phenyl]methoxy}-2-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxane
null
null
null
InChI=1S/C22H37NO2/c1-7-10-11-12-13-16(4)14-15-20-18(6)22(25-21(24)9-3)17(5)19(8-2)23-20/h16H,7-15H2,1-6H3
AHLISOGQSAQQDM-UHFFFAOYSA-N
CCCCCCC(C)CCC1=C(C)C(OC(=O)CC)=C(C)C(CC)=N1
C22H37NO2
null
null
2-ethyl-3,5-dimethyl-6-(3-methylnonyl)pyridin-4-yl propanoate
null
null
null
InChI=1S/C72H104N20O15/c73-22-26-91(67(105)50(20-11-24-81-70(76)77)86-61(99)49(19-10-23-80-69(74)75)84-57(94)38-72-35-45-27-46(36-72)29-47(28-45)37-72)41-59(96)92-40-48(93)33-56(92)66(104)83-39-58(95)85-52(30-42-13-4-1-5-14-42)62(100)90-55(34-60(97)98)65(103)89-54(32-44-17-8-3-9-18-44)64(102)88-53(31-43-15-6-2-7-16-43)...
AHLKZNLVBUHZKS-HMKMDEJVSA-N
NCCN(CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CC12CC3CC(CC(C3)C1)C2
C72H104N20O15
null
null
(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-{[(2S,4R)-1-{2-[(2S)-2-[(2R)-2-[2-(adamantan-1-yl)acetamido]-5-carbamimidamidopentanamido]-N-(2-aminoethyl)-5-carbamimidamidopentanamido]acetyl}-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-carboxypropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-5-...
null
null
null
InChI=1S/C16H20N2/c1-15(2)9-10-16(3,4)14-13(15)17-11-7-5-6-8-12(11)18-14/h5-8H,9-10H2,1-4H3
AHLPKXDEUPQIIL-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=NC3=CC=CC=C3N=C12
C16H20N2
CC1(CCC(C2=NC3=CC=CC=C3N=C21)(C)C)C
1,1,4,4-tetramethyl-2,3-dihydrophenazine
1,1,4,4-tetramethyl-1,2,3,4-tetrahydrophenazine
{"alternativeParents":["CHEMONTID:0000067","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000416","intermediateNodes":["CHEMONTID:0000486"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","subclass"...
null
null
InChI=1S/C20H15ClF2N4O4/c1-26-20(28)27(18(25-26)17(22)23)10-12-9-14(7-8-15(12)21)30-16-11-29-19(24-16)31-13-5-3-2-4-6-13/h2-9,11,17H,10H2,1H3
AHLRZERIKPNPPB-UHFFFAOYSA-N
CN1N=C(C(F)F)N(CC2=CC(OC3=COC(OC4=CC=CC=C4)=N3)=CC=C2Cl)C1=O
C20H15ClF2N4O4
null
null
4-({2-chloro-5-[(2-phenoxy-1,3-oxazol-4-yl)oxy]phenyl}methyl)-3-(difluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C23H21F4N3O3/c1-4-32-22-20(24)21(29-30(22)14(2)3)15-9-10-19(17(11-15)23(25,26)27)33-12-16-7-5-6-8-18(16)28-13-31/h5-11,14H,4,12H2,1-3H3
AHLWAGBJSUVRRA-UHFFFAOYSA-N
CCOC1=C(F)C(=NN1C(C)C)C1=CC(=C(OCC2=C(C=CC=C2)N=C=O)C=C1)C(F)(F)F
C23H21F4N3O3
null
null
5-ethoxy-4-fluoro-3-{4-[(2-isocyanatophenyl)methoxy]-3-(trifluoromethyl)phenyl}-1-(propan-2-yl)-1H-pyrazole
null
null
null
InChI=1S/C25H33FN4O5S/c1-17(31)34-16-23(32)29-11-9-28(10-12-29)22-8-7-19(13-21(22)26)30-15-20(35-25(30)33)14-27-24(36)18-5-3-2-4-6-18/h7-8,13,18,20H,2-6,9-12,14-16H2,1H3,(H,27,36)/t20-/m0/s1
AHLXMDZTPIWRTN-FQEVSTJZSA-N
CC(=O)OCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=S)C4CCCCC4)F
C25H33FN4O5S
CC(=O)OCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3CC(OC3=O)CNC(=S)C4CCCCC4)F
[2-[4-[4-[(5S)-5-[(cyclohexanecarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate
2-(4-{4-[(5S)-5-[(cyclohexylmethanethioamido)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}piperazin-1-yl)-2-oxoethyl acetate
null
{"us":1}
null
InChI=1S/C15H18ClNO3/c1-4-19-13-7-10-6-11(9(3)18)15(16)17-12(10)8-14(13)20-5-2/h6-9,18H,4-5H2,1-3H3
AHLXZNWPKOXMGW-UHFFFAOYSA-N
CCOC1=CC2=C(C=C1OCC)N=C(Cl)C(=C2)C(C)O
C15H18ClNO3
CCOC1=CC2=CC(=C(N=C2C=C1OCC)Cl)C(C)O
1-(2-chloro-6,7-diethoxyquinolin-3-yl)ethanol
1-(2-chloro-6,7-diethoxyquinolin-3-yl)ethan-1-ol
{"alternativeparents":["CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:0004008","intermediate...
null
null
InChI=1S/C26H23F2NS2/c1-18-12-14-20(15-13-18)30-17-16-25(29-23-10-5-9-22(27)26(23)28)31-24-11-4-7-19-6-2-3-8-21(19)24/h2-3,5-6,8-10,12-17,24H,4,7,11H2,1H3/b17-16+,29-25?
AHLZCPUJSUJATO-SDJYEVJESA-N
CC1=CC=C(S\C=C\C(SC2CCCC3=CC=CC=C23)=NC2=C(F)C(F)=CC=C2)C=C1
C26H23F2NS2
null
null
(2E)-N-(2,3-difluorophenyl)-3-[(4-methylphenyl)sulfanyl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C17H19ClN6/c1-11-10-23(20-15(11)13-6-4-5-7-14(13)18)17(2,3)16-19-21-22-24(16)12-8-9-12/h4-7,10,12H,8-9H2,1-3H3
AHMBYOIPNDMRJY-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(Cl)C=CC=C1)C(C)(C)C1=NN=NN1C1CC1
C17H19ClN6
null
null
5-{2-[3-(2-chlorophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-1-cyclopropyl-1H-1,2,3,4-tetrazole
null
null
null
InChI=1S/BrFIOP/c1-5(2,3)4
AHMCCOFLOPSKRS-UHFFFAOYSA-N
F[P](Br)(I)=O
BrFIOP
null
null
phosphoroyl bromide fluoride iodide
null
null
null
InChI=1S/C34H63N7O8/c1-7-9-11-13-15-17-19-21-45-30-28(24-38-40-36)48-32(47-25-27(43)23-37-39-35)29(41(26(3)42)33(44)49-34(4,5)6)31(30)46-22-20-18-16-14-12-10-8-2/h27-32,43H,7-25H2,1-6H3/t27?,28-,29-,30-,31-,32+/m1/s1
AHMGABCOYQKFFS-SOYVVNGTSA-N
CCCCCCCCCO[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H](OCC(O)CN=[N+]=[N-])[C@@H]([C@H]1OCCCCCCCCC)N(C(C)=O)C(=O)OC(C)(C)C
C34H63N7O8
null
null
tert-butyl N-acetyl-N-[(2S,3R,4R,5R,6R)-2-(3-azido-2-hydroxypropoxy)-6-(azidomethyl)-4,5-bis(nonyloxy)oxan-3-yl]carbamate
null
null
null
InChI=1S/C23H25FN4O5/c1-13-15(17-9-10-27-33-17)11-25-20(19(13)21(29)28-23(2,3)22(30)31)26-12-18(32-4)14-7-5-6-8-16(14)24/h5-11,18H,12H2,1-4H3,(H,25,26)(H,28,29)(H,30,31)
AHMJQPCHQYFTAG-UHFFFAOYSA-N
COC(CNC1=C(C(=O)NC(C)(C)C(O)=O)C(C)=C(C=N1)C1=CC=NO1)C1=C(F)C=CC=C1
C23H25FN4O5
null
null
2-[(2-{[2-(2-fluorophenyl)-2-methoxyethyl]amino}-4-methyl-5-(1,2-oxazol-5-yl)pyridin-3-yl)formamido]-2-methylpropanoic acid
null
null
null
InChI=1S/C15H24N3O15P3/c1-9(19)18(10(2)20)11-5-6-17(13(21)16-11)12-7-14(3,22)15(4,31-12)8-30-35(26,27)33-36(28,29)32-34(23,24)25/h5-6,12,22H,7-8H2,1-4H3,(H,26,27)(H,28,29)(H2,23,24,25)/t12-,14-,15-/m1/s1
AHMLSXCDGVQEOI-BPLDGKMQSA-N
CC(=O)N(C(C)=O)C1=NC(=O)N(C=C1)[C@H]1C[C@@](C)(O)[C@@](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O1
C15H24N3O15P3
CC(=O)N(C(C)=O)C1=NC(=O)N(C=C1)C1CC(C)(O)C(C)(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
null
({[({[(2R,3R,5R)-5-[4-(N-acetylacetamido)-2-oxo-1,2-dihydropyrimidin-1-yl]-3-hydroxy-2,3-dimethyloxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C22H27F10NO2S2/c1-4-11-18(17(34)33(5-2)6-3,14-15-7-9-16(10-8-15)36-22(30,31)32)37(35)13-12-19(23,24)20(25,26)21(27,28)29/h7-10H,4-6,11-14H2,1-3H3
AHMMHZBRABGESE-UHFFFAOYSA-N
CCCC(CC1=CC=C(SC(F)(F)F)C=C1)(C(=O)N(CC)CC)[S](=O)CCC(F)(F)C(F)(F)C(F)(F)F
C22H27F10NO2S2
CCCC(CC1=CC=C(SC(F)(F)F)C=C1)(C(=O)N(CC)CC)S(=O)CCC(F)(F)C(F)(F)C(F)(F)F
null
N,N-diethyl-2-(3,3,4,4,5,5,5-heptafluoropentanesulfinyl)-2-({4-[(trifluoromethyl)sulfanyl]phenyl}methyl)pentanamide
null
null
null
InChI=1S/C34H35N5O4SSi/c1-34(2,3)45(27-15-9-5-10-16-27,28-17-11-6-12-18-28)41-20-26-19-24(21-44-33(40)43-25-13-7-4-8-14-25)32(42-26)39-23-38-29-30(35)36-22-37-31(29)39/h4-19,22-23,26,32H,20-21H2,1-3H3,(H2,35,36,37)
AHMMPRIGHGWHHX-UHFFFAOYSA-N
CC(C)(C)[Si](OCC1OC(N2C=NC3=C(N)N=CN=C23)C(CSC(=O)OC2=CC=CC=C2)=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C34H35N5O4SSi
null
null
({[2-(6-amino-9H-purin-9-yl)-5-{[(tert-butyldiphenylsilyl)oxy]methyl}-2,5-dihydrofuran-3-yl]methyl}sulfanyl)(phenoxy)methanone
null
null
null
InChI=1S/C42H66N2O8/c1-10-38(45)43-36(31(3)4)29-51-41(43,7)22-18-14-12-16-20-24-49-34-26-33(40(47)48-9)27-35(28-34)50-25-21-17-13-15-19-23-42(8)44(39(46)11-2)37(30-52-42)32(5)6/h10-11,26-28,31-32,36-37H,1-2,12-25,29-30H2,3-9H3/t36-,37-,41-,42-/m1/s1
AHMOVEOQJUSRRL-VIBBIMNMSA-N
COC(=O)C1=CC(OCCCCCCC[C@@]2(C)OC[C@H](C(C)C)N2C(=O)C=C)=CC(OCCCCCCC[C@@]2(C)OC[C@H](C(C)C)N2C(=O)C=C)=C1
C42H66N2O8
COC(=O)C1=CC(OCCCCCCCC2(C)OCC(C(C)C)N2C(=O)C=C)=CC(OCCCCCCCC2(C)OCC(C(C)C)N2C(=O)C=C)=C1
null
methyl 3,5-bis({7-[(2R,4S)-2-methyl-3-(prop-2-enoyl)-4-(propan-2-yl)-1,3-oxazolidin-2-yl]heptyl}oxy)benzoate
null
null
null
InChI=1S/C53H39NO6/c1-3-38(7-10-42-19-28-48-51(31-42)58-34-55-48)4-2-37(1)5-6-39-13-22-45(23-14-39)54(46-24-15-40(16-25-46)8-11-43-20-29-49-52(32-43)59-35-56-49)47-26-17-41(18-27-47)9-12-44-21-30-50-53(33-44)60-36-57-50/h1-33H,34-36H2
AHMPGCHWTWJSSW-UHFFFAOYSA-N
C1OC2=CC=C(C=CC3=CC=C(C=CC4=CC=C(C=C4)N(C4=CC=C(C=CC5=CC=C6OCOC6=C5)C=C4)C4=CC=C(C=CC5=CC=C6OCOC6=C5)C=C4)C=C3)C=C2O1
C53H39NO6
null
null
N,N-bis({4-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]phenyl})-4-(2-{4-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]phenyl}ethenyl)aniline
null
null
null
InChI=1S/C15H18N2/c1-10-7-11(2)9-13(8-10)15-6-4-5-14(17-15)12(3)16/h4-9,12H,16H2,1-3H3/t12-/m0/s1
AHMRQRZAJDEHGW-LBPRGKRZSA-N
C[C@H](N)C1=NC(=CC=C1)C1=CC(C)=CC(C)=C1
C15H18N2
null
null
(1S)-1-[6-(3,5-dimethylphenyl)pyridin-2-yl]ethan-1-amine
null
null
null
InChI=1S/C17H16ClF4NO2S2/c1-3-27(24,25)15-9-23-8-13(18)16(15)14(19)7-11-4-5-12(6-10(11)2)26-17(20,21)22/h4-6,8-9,14H,3,7H2,1-2H3
AHMSFJFDWGPKEE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=CN=CC(Cl)=C1C(F)CC1=C(C)C=C(SC(F)(F)F)C=C1
C17H16ClF4NO2S2
null
null
3-chloro-5-(ethanesulfonyl)-4-(1-fluoro-2-{2-methyl-4-[(trifluoromethyl)sulfanyl]phenyl}ethyl)pyridine
null
null
null
InChI=1S/C15H14Cl2F3N3O2S/c1-7(16)6-22-11(9(18)4-8(17)13(22)26)23-12(24)10-5-15(19,20)2-3-21(10)14(23)25/h4,7,10H,2-3,5-6H2,1H3
AHMURIRMKBSHKM-UHFFFAOYSA-N
CC(Cl)CN1C(=S)C(Cl)=CC(F)=C1N1C(=O)C2CC(F)(F)CCN2C1=O
C15H14Cl2F3N3O2S
null
null
2-[5-chloro-1-(2-chloropropyl)-3-fluoro-6-sulfanylidene-1,6-dihydropyridin-2-yl]-7,7-difluoro-octahydroimidazo[1,5-a]pyridine-1,3-dione
null
null
null
InChI=1S/C12H15PS2/c1-8-11-12(15-11)9(2)13(8,14)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t8-,9+,11+,12-,13?
AHMWKJZUJJSWJR-ZSUSHSBXSA-N
[H][C@@]12S[C@]1([H])[C@H](C)[P](=S)([C@@H]2C)C1=CC=CC=C1
C12H15PS2
null
null
(1R,2S,4R,5S)-2,4-dimethyl-3-phenyl-6-thia-3λ⁵-phosphabicyclo[3.1.0]hexane-3-thione
null
null
null
InChI=1S/C27H22F5NS2/c28-20-7-4-8-21(16-20)33-25(35-24-10-3-6-17-5-1-2-9-23(17)24)11-12-34-22-14-18(26(29)30)13-19(15-22)27(31)32/h1-2,4-5,7-9,11-16,24,26-27H,3,6,10H2/b12-11+,33-25?
AHMXOBLTVNTIQZ-RTSZAJLESA-N
FC(F)C1=CC(=CC(S\C=C\C(SC2CCCC3=CC=CC=C23)=NC2=CC(F)=CC=C2)=C1)C(F)F
C27H22F5NS2
null
null
(2E)-3-{[3,5-bis(difluoromethyl)phenyl]sulfanyl}-N-(3-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C30H30O4/c1-21(6-5-17-34-30(33)26-7-3-2-4-8-26)29(32)28-19-23-10-14-24-13-9-22(18-27(24)20-31)11-15-25(28)16-12-23/h2-4,6-9,12-13,16,18-20,29,32H,5,10-11,14-15,17H2,1H3
AHNCONNYFCGPAX-UHFFFAOYSA-N
CC(=CCCOC(=O)C1=CC=CC=C1)C(O)C1=CC2=CC=C1CCC1=CC=C(CC2)C(C=O)=C1
C30H30O4
CC(=CCCOC(=O)C1=CC=CC=C1)C(O)C1=CC2=CC=C1CCC1=CC=C(CC2)C(C=O)=C1
null
5-{14-formyltricyclo[8.2.2.2⁴,⁷]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}-5-hydroxy-4-methylpent-3-en-1-yl benzoate
null
null
null
InChI=1S/C16H9F7N2O4/c17-8-6-24-13(25-7-8)29-10-3-1-2-9-11(10)15(20,12(26)28-9)27-5-4-14(18,19)16(21,22)23/h1-3,6-7H,4-5H2
AHNDCHIYSZYYOW-UHFFFAOYSA-N
FC1=CN=C(OC2=C3C(OC(=O)C3(F)OCCC(F)(F)C(F)(F)F)=CC=C2)N=C1
C16H9F7N2O4
null
null
3-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-3-(3,3,4,4,4-pentafluorobutoxy)-2,3-dihydro-1-benzofuran-2-one
null
null
null
InChI=1S/C21H29N7O6/c1-6-7-10-33-19-24-17(22)16(28(31)32)18(25-19)27(26(5)20(30)34-21(2,3)4)12-15-11-14(13-29)8-9-23-15/h8-9,11,13H,6-7,10,12H2,1-5H3,(H2,22,24,25)
AHNFMQRMGQGTQM-UHFFFAOYSA-N
CCCCOC1=NC(=C(C(=N1)N(CC2=NC=CC(=C2)C=O)N(C)C(=O)OC(C)(C)C)[N+](=O)[O-])N
C21H29N7O6
CCCCOC1=NC(=C(C(=N1)N(CC2=NC=CC(=C2)C=O)N(C)C(=O)OC(C)(C)C)[N+](=O)[O-])N
tert-butyl N-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(4-formyl-2-pyridinyl)methyl]amino]-N-methylcarbamate
N'-(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-N'-[(4-formylpyridin-2-yl)methyl]-N-methyl(tert-butoxy)carbohydrazide
null
null
null
InChI=1S/C18H12O8S2/c19-11-9(17-15-7(5-27-17)23-1-3-25-15)12(20)14(22)10(13(11)21)18-16-8(6-28-18)24-2-4-26-16/h5-6,19,22H,1-4H2
AHNOLCNINICRLB-UHFFFAOYSA-N
OC1=C(C2=C3OCCOC3=CS2)C(=O)C(O)=C(C2=C3OCCOC3=CS2)C1=O
C18H12O8S2
null
null
2,5-dihydroxy-3,6-bis({2H,3H-thieno[3,4-b][1,4]dioxin-5-yl})cyclohexa-2,5-diene-1,4-dione
null
null
null
InChI=1S/C15H9ClF3N3O2S/c1-23-10-6-20-12(14-21-7-11(25-14)15(17,18)19)22-13(10)24-9-4-2-3-8(16)5-9/h2-7H,1H3
AHNSNUDUZBCDIK-UHFFFAOYSA-N
COC1=CN=C(N=C1OC1=CC(Cl)=CC=C1)C1=NC=C(S1)C(F)(F)F
C15H9ClF3N3O2S
null
null
4-(3-chlorophenoxy)-5-methoxy-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine
null
null
null
InChI=1S/C35H35F2N9OS2/c36-26-17-25(45-15-14-40-28(45)20-46(23-10-3-1-4-11-23)24-12-5-2-6-13-24)18-27(37)30(26)42-33(47)31-32(48-29(19-38)41-31)21-8-7-9-22(16-21)34-43-44-35(39)49-34/h7-9,14-18,23-24H,1-6,10-13,20H2,(H2,39,44)(H,42,47)
AHNUFUIQZSWVSN-UHFFFAOYSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)C1=C(N=C(S1)C#N)C(=O)NC1=C(F)C=C(C=C1F)N1C=CN=C1CN(C1CCCCC1)C1CCCCC1
C35H35F2N9OS2
null
null
5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-cyano-N-(4-{2-[(dicyclohexylamino)methyl]-1H-imidazol-1-yl}-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C13H14F4N2OS3/c1-19(2)11(21)12(14,23(20)6-5-13(15,16)17)7-9-3-4-10(8-18)22-9/h3-4H,5-7H2,1-2H3
AHNUHNQOSUCTEF-UHFFFAOYSA-N
CN(C)C(=S)C(F)(CC1=CC=C(S1)C#N)[S](=O)CCC(F)(F)F
C13H14F4N2OS3
null
null
3-(5-cyanothiophen-2-yl)-2-fluoro-N,N-dimethyl-2-(3,3,3-trifluoropropanesulfinyl)propanethioamide
null
null
null
InChI=1S/C34H43F3O4/c1-31(2,3)41-30(39)28-14-13-26-24-12-11-23-18-25(29(38)40-6)21(17-20-7-9-22(10-8-20)34(35,36)37)19-33(23,5)27(24)15-16-32(26,28)4/h7-11,18,21,24,26-28H,12-17,19H2,1-6H3/t21-,24+,26+,27+,28-,32+,33+/m1/s1
AHNVIXUSUHUOPJ-JRENKTMUSA-N
[H][C@@]12CC[C@H](C(=O)OC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C=C([C@H](CC3=CC=C(C=C3)C(F)(F)F)C[C@]12C)C(=O)OC
C34H43F3O4
CC12CCC3C(C1CCC2C(=O)OC(C)(C)C)CC=C4C3(CC(C(=C4)C(=O)OC)CC5=CC=C(C=C5)C(F)(F)F)C
17-O-tert-butyl 3-O-methyl (2R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dicarboxylate
1-tert-butyl 7-methyl (1S,3aS,3bS,8R,9aR,9bS,11aS)-9a,11a-dimethyl-8-{[4-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dicarboxylate
null
null
null
InChI=1S/C22H23ClN2OSi/c1-27(2,20-11-5-8-16-7-3-4-9-18(16)20)15-25(17-12-13-17)22(26)19-10-6-14-24-21(19)23/h3-11,14,17H,12-13,15H2,1-2H3
AHNVWEYGGZLFNM-UHFFFAOYSA-N
C[Si](C)(CN(C1CC1)C(=O)C2=C(N=CC=C2)Cl)C3=CC=CC4=CC=CC=C43
C22H23ClN2OSi
C[Si](C)(CN(C1CC1)C(=O)C2=C(N=CC=C2)Cl)C3=CC=CC4=CC=CC=C43
2-chloro-N-cyclopropyl-N-[[dimethyl(naphthalen-1-yl)silyl]methyl]pyridine-3-carboxamide
2-chloro-N-cyclopropyl-N-{[dimethyl(naphthalen-1-yl)silyl]methyl}pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0002253","CHEMONTID:0003196","CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000319...
null
null
InChI=1S/C45H26N4O2/c1-3-13-27(14-4-1)29-19-11-20-34-39-35(21-12-24-38(39)51-41(29)34)44-46-43(28-15-5-2-6-16-28)47-45(48-44)49-36-22-9-7-17-30(36)32-25-26-33-31-18-8-10-23-37(31)50-42(33)40(32)49/h1-26H/i1D,3D,4D,13D,14D
AHNYYGWRYKQTDX-CULCNESPSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2OC3=CC=CC(=C3C2=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2O1
C45H26N4O2
null
null
20-(4-phenyl-6-{10-[(2,3,4,5,6-²H₅)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}-1,3,5-triazin-2-yl)-3-oxa-20-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
null
null
null
InChI=1S/C18H14ClFN6O3S/c1-10-17(21-9-30-10)29-14-6-7-15(22-16(14)19)28-8-11-12(20)4-3-5-13(11)26-18(27)25(2)23-24-26/h3-7,9H,8H2,1-2H3
AHOBZJPHTQQEKX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(OC3=C(C)SC=N3)C(Cl)=N2)C(F)=CC=C1
C18H14ClFN6O3S
null
null
1-{2-[({6-chloro-5-[(5-methyl-1,3-thiazol-4-yl)oxy]pyridin-2-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H38O7/c1-14-9-17-19-11-22-27(34-24(3,4)33-22,21(31)13-32-15(2)28)26(19,6)12-20(30)23(17)25(5)8-7-16(29)10-18(14)25/h10,14,17,19-20,22-23,30H,7-9,11-13H2,1-6H3/t14-,17-,19-,20-,22+,23+,25-,26-,27+/m0/s1
AHODGEBSEHOTRO-BQGYZOOZSA-N
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
C27H38O7
[H]C12CC3([H])C4([H])CC(C)C5=CC(=O)CCC5(C)C4([H])C(O)CC3(C)C1(OC(C)(C)O2)C(=O)COC(C)=O
null
2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-8-yl]-2-oxoethyl acetate
null
null
null
InChI=1S/C11H15N2O3.ClHO4/c1-10(2)11(3,4)13(15)9(12(10)14)8-6-5-7-16-8;2-1(3,4)5/h5-7H,1-4H3;(H,2,3,4,5)/q+1;/p-1
AHODYUSVADUQFI-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CC1(C)[N+](=O)C(C2=CC=CO2)=[N](=O)C1(C)C
C11H15ClN2O7
null
null
2-(furan-2-yl)-4,4,5,5-tetramethyl-1,3-dioxo-4,5-dihydro-1H-1λ⁵,3λ⁵-imidazol-1-ylium perchlorate
null
null
null
InChI=1S/C15H13N3/c1-3-12(10-15-17-7-8-18-15)9-13(4-1)14-5-2-6-16-11-14/h1-9,11H,10H2,(H,17,18)
AHOGHAPXPMEVMU-UHFFFAOYSA-N
C1=CC(=CC(=C1)C2=CN=CC=C2)CC3=NC=CN3
C15H13N3
C1=CC(=CC(=C1)C2=CN=CC=C2)CC3=NC=CN3
3-[3-(1H-imidazol-2-ylmethyl)phenyl]pyridine
3-{3-[(1H-imidazol-2-yl)methyl]phenyl}pyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["3-phenylpyridine","Benzenoid","Monocyclic benzene moiety","Heteroaromatic compound","Imidazole","Azole","Azacycle","Organic nitrogen com...
{"tw":1,"jp":1,"wo":2,"ep":1,"ca":1,"us":2}
null
InChI=1S/C30H33N11O2S/c1-44(43)29-26(41(18-34-29)22-10-2-5-19(15-22)27-36-30(31)38-37-27)28(42)35-24-12-11-23(16-33-24)39-14-13-32-25(39)17-40(20-6-3-7-20)21-8-4-9-21/h2,5,10-16,18,20-21H,3-4,6-9,17H2,1H3,(H,33,35,42)(H3,31,36,37,38)
AHOGIXPCKLRCNT-UHFFFAOYSA-N
C[S](=O)C1=C(N(C=N1)C1=CC(=CC=C1)C1=NN=C(N)N1)C(=O)NC1=CC=C(C=N1)N1C=CN=C1CN(C1CCC1)C1CCC1
C30H33N11O2S
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-(5-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)-4-methanesulfinyl-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C22H28O2S/c1-2-3-4-6-17-8-10-18(11-9-17)19-12-14-20(15-13-19)24-22(23)21-7-5-16-25-21/h5,7,12-18H,2-4,6,8-11H2,1H3/t17-,18-
AHOKRRXWGGKACE-IYARVYRRSA-N
CCCCC[C@H]1CC[C@@H](CC1)C1=CC=C(OC(=O)C2=CC=CS2)C=C1
C22H28O2S
null
null
4-[(1s,4r)-4-pentylcyclohexyl]phenyl thiophene-2-carboxylate
null
null
null
InChI=1S/C27H34F2N2O4/c1-15(2)24(33)31-19-9-7-8-17(23(19)32)25(34)30-18-10-11-20(22(29)21(18)28)35-16-12-26(3,4)14-27(5,6)13-16/h7-11,15-16,32H,12-14H2,1-6H3,(H,30,34)(H,31,33)
AHOLYOZAEOPIDX-UHFFFAOYSA-N
CC(C)C(=O)NC1=CC=CC(C(=O)NC2=C(F)C(F)=C(OC3CC(C)(C)CC(C)(C)C3)C=C2)=C1O
C27H34F2N2O4
null
null
N-{2,3-difluoro-4-[(3,3,5,5-tetramethylcyclohexyl)oxy]phenyl}-2-hydroxy-3-(2-methylpropanamido)benzamide
null
null
null
InChI=1S/C51H43N/c1-49(2)29-30-50(3,4)48-33-46-42(32-47(48)49)40-20-12-14-22-44(40)51(46)43-21-13-11-19-39(43)41-28-27-38(31-45(41)51)52(36-17-9-6-10-18-36)37-25-23-35(24-26-37)34-15-7-5-8-16-34/h5-28,31-33H,29-30H2,1-4H3
AHONESYAQVJISE-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=C1C=C1C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=C(C=C34)N(C3=CC=CC=C3)C3=CC=C(C=C3)C3=CC=CC=C3)C1=C2
C51H43N
null
null
N-{[1,1'-biphenyl]-4-yl}-6,6,9,9-tetramethyl-N-phenyl-6,7,8,9-tetrahydrospiro[cyclohexa[b]fluorene-11,9'-fluoren]-2'-amine
null
null
null
InChI=1S/C26H31F4N5O/c1-6-16-8-9-17(20(7-2)21(16)18-12-31-35(14-18)15(3)4)13-34(19-10-11-19)25(36)22-23(26(28,29)30)32-33(5)24(22)27/h8-9,12,14-15,19H,6-7,10-11,13H2,1-5H3
AHOWQZJZCRTUCK-UHFFFAOYSA-N
CCC1=CC=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)(F)F)C(CC)=C1C1=CN(N=C1)C(C)C
C26H31F4N5O
null
null
N-cyclopropyl-N-({2,4-diethyl-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}methyl)-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C30H30Cl2N6O5/c1-30(2,3)43-29(41)38-11-9-37(10-12-38)27(40)25-15-19-13-21(6-8-24(19)36(25)4)42-28-33-16-20(17-34-28)35-26(39)18-5-7-22(31)23(32)14-18/h5-8,13-17H,9-12H2,1-4H3,(H,35,39)
AHPFHBJKQRDKBK-UHFFFAOYSA-N
CN1C(=CC2=CC(OC3=NC=C(NC(=O)C4=CC(Cl)=C(Cl)C=C4)C=N3)=CC=C12)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
C30H30Cl2N6O5
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC3=C(N2C)C=CC(=C3)OC4=NC=C(C=N4)NC(=O)C5=CC(=C(C=C5)Cl)Cl
tert-butyl 4-[5-[5-[(3,4-dichlorobenzoyl)amino]pyrimidin-2-yl]oxy-1-methylindole-2-carbonyl]piperazine-1-carboxylate
tert-butyl 4-(5-{[5-(3,4-dichlorobenzamido)pyrimidin-2-yl]oxy}-1-methyl-1H-indole-2-carbonyl)piperazine-1-carboxylate
null
{"ca":1,"cn":1,"ep":1,"in":1,"jp":4,"us":2}
null
InChI=1S/C28H25F2N5O4S/c1-5-14-39-31-26(18-8-6-9-20(15-18)37-3)19-12-13-24(21(16-19)27(29)30)38-17-22-23(10-7-11-25(22)40-4)35-28(36)34(2)32-33-35/h1,6-13,15-16,27H,14,17H2,2-4H3
AHPFJYRMUQDHEL-UHFFFAOYSA-N
COC1=CC=CC(=C1)C(=NOCC#C)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C28H25F2N5O4S
null
null
1-(2-{[2-(difluoromethyl)-4-[(3-methoxyphenyl)[(prop-2-yn-1-yloxy)imino]methyl]phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H8N2.2C4H9.2C2H4O2.Sn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-4-2;2*1-2(3)4;/h1-8H;2*1,3-4H2,2H3;2*1H3,(H,3,4);/q;2*-1;;;+4/p-2
AHPLIGGQULJJKJ-UHFFFAOYSA-L
CCC[CH2-][Sn+4]1([CH2-]CCC)([O-]C(C)=O)([O-]C(C)=O)[N]2=CC=CC3=CC=C4C=CC=[N]1C4=C23 |c:19,25,t:17,21,23,27,31,(11.67,5.08,;10.51,5.75,;9.33,5.1,;7.52,6.15,;5.34,4.56,;7.9,3.73,;9.26,4.51,;10.43,3.84,;11.59,4.51,;3.8,2.36,;3.8,1.01,;2.64,.34,;4.97,.34,;6.22,2.02,;7.38,1.34,;8.55,2.02,;7.38,,;2.67,4.56,;1.34,3.79,;,4.56,...
C24H32N2O4Sn
null
null
null
null
null
null
InChI=1S/C30H41N5O3/c1-30(2,3)21-13-11-20(12-14-21)28(37)33-23-15-16-25(27(31)36)26(18-23)32-24-10-7-17-35(19-24)29(38)34-22-8-5-4-6-9-22/h11-16,18,22,24,32H,4-10,17,19H2,1-3H3,(H2,31,36)(H,33,37)(H,34,38)
AHPPEAPPZYBFRC-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)N)NC3CCCN(C3)C(=O)NC4CCCCC4
C30H41N5O3
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)N)NC3CCCN(C3)C(=O)NC4CCCCC4
3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-cyclohexylpiperidine-1-carboxamide
3-{[5-(4-tert-butylbenzamido)-2-carbamoylphenyl]amino}-N-cyclohexylpiperidine-1-carboxamide
null
null
null
InChI=1S/C22H15ClFN3O4/c23-22-19(10-15(24)13-26-22)20(12-25)18(14-6-8-16(9-7-14)27(29)30)11-21(28)31-17-4-2-1-3-5-17/h1-10,13,18,20H,11H2/t18-,20+/m1/s1
AHPQVARTIQOPOG-QUCCMNQESA-N
FC1=CC([C@@H](C#N)[C@H](CC(=O)OC2=CC=CC=C2)C2=CC=C(C=C2)[N](=O)=O)=C(Cl)N=C1
C22H15ClFN3O4
null
null
phenyl (3S,4S)-4-(2-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(4-nitrophenyl)butanoate
null
null
null
InChI=1S/C22H15BrCl2N4O3S/c1-4-12-6-5-7-18(29-22(30)28(2)26-27-29)14(12)10-31-19-9-16(24)13(8-17(19)25)20-21(33-3)15(23)11-32-20/h1,5-9,11H,10H2,2-3H3
AHPQZOOAOBVFRG-UHFFFAOYSA-N
CSC1=C(OC=C1Br)C1=CC(Cl)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1Cl
C22H15BrCl2N4O3S
null
null
1-[2-({4-[4-bromo-3-(methylsulfanyl)furan-2-yl]-2,5-dichlorophenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H25N3O4S/c1-3-5-11-22(4-2)16-12-14(19(20)23)13-17(27(21,24)25)18(16)26-15-9-7-6-8-10-15/h6-10,12-13H,3-5,11H2,1-2H3,(H2,20,23)(H2,21,24,25)
AHPSFFTXUWYWPI-UHFFFAOYSA-N
CCCCN(CC)C1=C(OC2=CC=CC=C2)C(=CC(=C1)C(N)=O)[S](N)(=O)=O
C19H25N3O4S
null
null
3-[butyl(ethyl)amino]-4-phenoxy-5-sulfamoylbenzamide
null
null
null
InChI=1S/C18H20FNO3S/c1-5-14-10-15(19)17(24-14)12-7-6-8-13(9-12)20(2)16(11-22-3)18(21)23-4/h6-11H,5H2,1-4H3/b16-11-
AHPUKPJJWLPTER-WJDWOHSUSA-N
CCC1=CC(F)=C(S1)C1=CC(=CC=C1)N(C)C(=C/OC)\C(=O)OC
C18H20FNO3S
null
null
methyl (2Z)-2-{[3-(5-ethyl-3-fluorothiophen-2-yl)phenyl](methyl)amino}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C19H10BrF9N6O4S2/c1-2-41(38,39)14-12(31-15-30-6-8(20)7-34(14)15)35-13(36)10-5-9(3-4-11(10)32-33-35)40(37)19(28,29)17(23,24)16(21,22)18(25,26)27/h3-7H,2H2,1H3
AHPULLNNGGWSIV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(Br)=CN12)N1N=NC2=CC=C(C=C2C1=O)[S](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C19H10BrF9N6O4S2
null
null
3-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-6-(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfinyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
null
null
null
InChI=1S/C13H17I2N5O/c1-4-6-16-13-19(3)11-8(9(14)10(15)17-18-11)12(21)20(13)7-5-2/h4-7H2,1-3H3/b16-13-
AHPVEBIOAOENAS-SSZFMOIBSA-N
CCC\N=C1\N(C)C2=NN=C(I)C(I)=C2C(=O)N1CCC
C13H17I2N5O
null
null
(7Z)-3,4-diiodo-8-methyl-6-propyl-7-(propylimino)-5H,6H,7H,8H-pyridazino[3,4-d]pyrimidin-5-one
null
null
null
InChI=1S/C25H33ClN2O2S2/c1-7-23(31)28-17-24(2,3)21-16-19(10-13-22(21)28)25(4,5)27(6)32(29,30)15-14-18-8-11-20(26)12-9-18/h8-13,16H,7,14-15,17H2,1-6H3
AHPVFUGPTLQKFX-UHFFFAOYSA-N
CCC(=S)N1CC(C)(C)C2=CC(=CC=C12)C(C)(C)N(C)[S](=O)(=O)CCC1=CC=C(Cl)C=C1
C25H33ClN2O2S2
null
null
2-(4-chlorophenyl)-N-[2-(3,3-dimethyl-1-propanethioyl-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-methylethane-1-sulfonamide
null
null
null
InChI=1S/C27H35F2NS2/c1-5-11-21(8-4)25(12-6-2)32-26(30-24-16-10-15-23(28)27(24)29)17-18-31-22-14-9-13-20(7-3)19-22/h9-10,13-19,21,25H,5-8,11-12H2,1-4H3/b18-17+,30-26?
AHPVVMOOFJRDRW-NPQDGAHTSA-N
CCCC(CC)C(CCC)SC(\C=C\SC1=CC(CC)=CC=C1)=NC1=C(F)C(F)=CC=C1
C27H35F2NS2
null
null
(2E)-N-(2,3-difluorophenyl)-1-[(5-ethyloctan-4-yl)sulfanyl]-3-[(3-ethylphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C29H21NO5/c1-14-11-22-19(21(34-2)13-23(31)35-22)12-20(14)30-28(32)26-24-15-7-3-4-8-16(15)25(27(26)29(30)33)18-10-6-5-9-17(18)24/h3-13,24-27H,1-2H3/t24?,25?,26-,27+
AHPWNSHYMYQEJH-LEABRGHYSA-N
[H][C@@]12C3C4=CC=CC=C4C(C4=CC=CC=C34)[C@]1([H])C(=O)N(C2=O)C1=C(C)C=C2OC(=O)C=C(OC)C2=C1
C29H21NO5
[H]C12C3C4=CC=CC=C4C(C4=CC=CC=C34)C1([H])C(=O)N(C2=O)C1=C(C)C=C2OC(=O)C=C(OC)C2=C1
null
(15R,19S)-17-(4-methoxy-7-methyl-2-oxo-2H-chromen-6-yl)-17-azapentacyclo[6.6.5.0²,⁷.0⁹,¹⁴.0¹⁵,¹⁹]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
null
null
null
InChI=1S/2C21H19N2.C13H20F3O2.Ir/c2*1-15-11-16(2)13-19(12-15)21-20-7-6-17(5-3-4-9-22)14-18(20)8-10-23-21;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h2*6-8,10-12,14H,3-5H2,1-2H3;7,9-10H,4-6,8H2,1-3H3;/q3*-1;+3
AHPYHLSMMBUCDJ-UHFFFAOYSA-N
CCC(CC)C1=[O][Ir+3]234([O]=C([CH-]1)C(CC)CC(F)(F)F)[C-]1=C(C)C=C(C)C=C1C1=C5C=CC(CCCC#N)=CC5=CC=[N]21.CC1=CC(C)=[C-]3C(=C1)C1=C2C=CC(CCCC#N)=CC2=CC=[N]41
C55H58F3IrN4O2
null
null
null
null
null
null
InChI=1S/C19H12BrF9N6O3S/c1-3-39(37,38)14-13(31-11-5-4-10(20)32-35(11)14)34-8(2)12-30-6-9(7-33(12)15(34)36)16(17(21,22)23,18(24,25)26)19(27,28)29/h4-7H,3H2,1-2H3
AHPZLKNYKHMVPS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(Br)=NN12)N1C(C)=C2N=CC(=CN2C1=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
C19H12BrF9N6O3S
null
null
7-[6-bromo-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-8-methyl-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C22H17F4IN6O2/c1-31-21(34)33(30-29-31)17-4-2-3-16(27)14(17)11-35-19-8-7-13(9-15(19)23)32-18(12-5-6-12)10-28-20(32)22(24,25)26/h2-4,7-10,12H,5-6,11H2,1H3
AHPZYWXIYUEGFK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)N2C(=CN=C2C(F)(F)F)C2CC2)C(I)=CC=C1
C22H17F4IN6O2
null
null
1-[2-({4-[5-cyclopropyl-2-(trifluoromethyl)-1H-imidazol-1-yl]-2-fluorophenoxy}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H36F4N4O5S/c1-21(42)24-8-6-9-25(18-24)22-12-14-23(15-13-22)30(33(35,36)37)39-27(19-32(2,3)34)31(44)40-26-10-7-17-41(20-28(26)43)47(45,46)29-11-4-5-16-38-29/h4-6,8-9,11-16,18,26-27,30,39H,7,10,17,19-20H2,1-3H3,(H,40,44)/t26?,27-,30-/m0/s1
AHQGFZXSLJWWMW-GEULSNLOSA-N
CC(=O)C1=CC=CC(=C1)C1=CC=C(C=C1)[C@H](N[C@@H](CC(C)(C)F)C(=O)NC1CCCN(CC1=O)[S](=O)(=O)C1=CC=CC=N1)C(F)(F)F
C33H36F4N4O5S
CC(=O)C1=CC=CC(=C1)C1=CC=C(C=C1)C(NC(CC(C)(C)F)C(=O)NC1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1)C(F)(F)F
(2S)-2-[[(1S)-1-[4-(3-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
(2S)-2-{[(1S)-1-{3'-acetyl-[1,1'-biphenyl]-4-yl}-2,2,2-trifluoroethyl]amino}-4-fluoro-4-methyl-N-[3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
{"alternativeParents":["CHEMONTID:0004298","CHEMONTID:0002309","CHEMONTID:0000041","CHEMONTID:0001861","CHEMONTID:0000119","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0000307","CHEMONTID:0001585","CHEMONTID:0001096","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000348...
{"ca":1,"ep":2}
null
InChI=1S/C33H30FN3O3/c1-19(2)18-37-32(38)27-16-22(9-13-26(27)25-6-5-15-36-20(25)3)23-10-14-29-28(17-23)30(33(39)35-4)31(40-29)21-7-11-24(34)12-8-21/h5-17,19H,18H2,1-4H3,(H,35,39)(H,37,38)
AHQHTAJDCHXOCH-UHFFFAOYSA-N
CC1=C(C=CC=N1)C2=C(C=C(C=C2)C3=CC4=C(C=C3)OC(=C4C(=O)NC)C5=CC=C(C=C5)F)C(=O)NCC(C)C
C33H30FN3O3
CC1=C(C=CC=N1)C2=C(C=C(C=C2)C3=CC4=C(C=C3)OC(=C4C(=O)NC)C5=CC=C(C=C5)F)C(=O)NCC(C)C
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-(2-methyl-3-pyridinyl)phenyl]-1-benzofuran-3-carboxamide
2-(4-fluorophenyl)-N-methyl-5-{3-[(2-methylpropyl)carbamoyl]-4-(2-methylpyridin-3-yl)phenyl}-1-benzofuran-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002651","CHEMONTID:0001392","CHEMONTID:0002613","CHEMONTID:0002317","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0004759","CHEMONTID:0004152","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:000...
{"jp":2,"wo":1,"ep":3,"ca":1,"us":9}
null
InChI=1S/C18H15Cl2FO5/c1-24-18(23)17(9-22)26-16-7-13(4-5-14(16)19)25-10-12-3-2-11(8-21)6-15(12)20/h2-7,9,22H,8,10H2,1H3
AHQJXPCVAJPNHW-UHFFFAOYSA-N
COC(=O)C(OC1=CC(OCC2=C(Cl)C=C(CF)C=C2)=CC=C1Cl)=CO
C18H15Cl2FO5
null
null
methyl 2-(2-chloro-5-{[2-chloro-4-(fluoromethyl)phenyl]methoxy}phenoxy)-3-hydroxyprop-2-enoate
null
null
null
InChI=1S/C4H6O3.4Cl.Zr/c1-3(5)7-4(2)6;;;;;/h1-2H3;;;;;/q;4*-1;+4
AHQKIPOPXFAOLF-UHFFFAOYSA-N
CC1=[O][Zr+4]([Cl-])([Cl-])([Cl-])([Cl-])[O]=C(C)O1
C4H6Cl4O3Zr
null
null
null
null
null
null