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chemical-structure

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inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C38H38F2N6O4/c1-3-49-33(47)14-11-23-8-7-9-24(18-23)38(2)16-6-4-5-10-25-22-46(45-44-25)37(48)34-27-15-17-41-31(27)20-30(40)35(34)50-26-12-13-29(39)28(19-26)36-42-21-32(38)43-36/h7-9,12-13,15,17-22,37,41,48H,3-6,10-11,14,16H2,1-2H3,(H,42,43)
AHQSMJPTCXHHCP-UHFFFAOYSA-N
CCOC(=O)CCC1=CC=CC(=C1)C1(C)CCCCCC2=CN(N=N2)C(O)C2=C(OC3=CC=C(F)C(=C3)C3=NC=C1N3)C(F)=CC1=C2C=CN1
C38H38F2N6O4
null
null
ethyl 3-(3-{24,30-difluoro-16-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexaazahexacyclo[25.3.1.1²,⁵.1¹²,¹⁵.0¹⁷,²⁵.0¹⁸,²²]tritriaconta-1(31),2,4,12(32),13,17(25),18(22),19,23,27,29-undecaen-6-yl}phenyl)propanoate
null
null
null
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h16-18H,2-15H2,1H3
AHQSSWHOKBCJFA-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC=CC=O
C18H34O
CCCCCCCCCCCCCCCC=CC=O
octadec-2-enal
octadec-2-enal
{"alternativeParents":["CHEMONTID:0002436","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000298","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000298","substituents":["Fatty aldehyde","Enal","Alpha...
{"ca":19,"ch":1,"cn":11,"de":28,"ep":53,"gb":23,"in":1,"it":9,"jp":24,"nl":18,"se":3,"sg":2,"us":84,"wo":32}
null
InChI=1S/C19H16ClN3O2S/c1-25-19(24)23-22-17-11-14(8-10-16(17)20)18-21-15(12-26-18)9-7-13-5-3-2-4-6-13/h2-6,8,10-12H,7,9H2,1H3
AHQUHDJAKLKLAV-UHFFFAOYSA-N
COC(=O)N=NC1=C(Cl)C=CC(=C1)C1=NC(CCC2=CC=CC=C2)=CS1
C19H16ClN3O2S
null
null
2-chloro-N-[(methoxycarbonyl)imino]-5-[4-(2-phenylethyl)-1,3-thiazol-2-yl]aniline
null
null
null
InChI=1S/C14H10ClF4N3O2/c1-2-20-13(24)8-4-11(10(16)5-9(8)15)22-12(23)3-7(6-21-22)14(17,18)19/h3-6H,2H2,1H3,(H,20,24)
AHQXIFPJAUEMSW-UHFFFAOYSA-N
CCNC(=O)C1=C(Cl)C=C(F)C(=C1)N1N=CC(=CC1=O)C(F)(F)F
C14H10ClF4N3O2
null
null
2-chloro-N-ethyl-4-fluoro-5-[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]benzamide
null
null
null
InChI=1S/C40H45NO6/c1-3-4-5-6-7-8-9-13-28-44-34-22-16-30(17-23-34)31-18-26-36(27-19-31)46-39(42)33-20-24-35(25-21-33)45-29-37-38(47-40(43)41(37)2)32-14-11-10-12-15-32/h10-12,14-27,37-38H,3-9,13,28-29H2,1-2H3/t37-,38-/m0/s1
AHQXPMRLHWJDLK-UWXQCODUSA-N
CCCCCCCCCCOC1=CC=C(C=C1)C1=CC=C(OC(=O)C2=CC=C(OC[C@H]3[C@@H](OC(=O)N3C)C3=CC=CC=C3)C=C2)C=C1
C40H45NO6
CCCCCCCCCCOC1=CC=C(C=C1)C1=CC=C(OC(=O)C2=CC=C(OCC3C(OC(=O)N3C)C3=CC=CC=C3)C=C2)C=C1
null
4'-(decyloxy)-[1,1'-biphenyl]-4-yl 4-{[(4S,5S)-3-methyl-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]methoxy}benzoate
null
null
null
InChI=1S/C15H17N5O/c1-9(2)12-6-14(20-19-12)18-15-8-16-7-13(17-15)10-3-4-11(21)5-10/h5-9H,3-4H2,1-2H3,(H2,17,18,19,20)
AHRASCLHCKHFQB-UHFFFAOYSA-N
CC(C)C1=CC(=NN1)NC2=NC(=CN=C2)C3=CC(=O)CC3
C15H17N5O
CC(C)C1=CC(=NN1)NC2=NC(=CN=C2)C3=CC(=O)CC3
3-[6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]cyclopent-2-en-1-one
3-(6-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}pyrazin-2-yl)cyclopent-2-en-1-one
null
null
null
InChI=1S/C19H15N3S2/c1-12-5-7-13(8-6-12)14-9-15(11-21-10-14)23-16-3-2-4-17-18(16)22-19(20)24-17/h2-11H,1H3,(H2,20,22)
AHRBKXXGEULLKH-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=CC(SC2=C3N=C(N)SC3=CC=C2)=CN=C1
C19H15N3S2
null
null
4-{[5-(4-methylphenyl)pyridin-3-yl]sulfanyl}-1,3-benzothiazol-2-amine
null
null
null
InChI=1S/C18H18N2O6S/c1-9(21)26-7-11-8-27-17-12(16(23)20(17)14(11)18(24)25)15(22)13(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,24,25)/t12-,13-,17-/m1/s1
AHRDXVLPZITUEY-PBFPGSCMSA-N
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2C(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
C18H18N2O6S
[H]C12SCC(COC(C)=O)=C(N1C(=O)C2C(=O)C(N)C1=CC=CC=C1)C(O)=O
null
(6R,7R)-3-[(acetyloxy)methyl]-7-[(2R)-2-amino-2-phenylacetyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C32H32ClN3O8/c1-32(2,3)30(38)43-29(28(37)41-22-9-7-8-21(19-22)40-4)44-31(39)36-16-14-35(15-17-36)27-23-18-20(33)12-13-25(23)42-26-11-6-5-10-24(26)34-27/h5-13,18-19,29H,14-17H2,1-4H3
AHRKDIKMUCYLRW-UHFFFAOYSA-N
COC1=CC=CC(OC(=O)C(OC(=O)N2CCN(CC2)C2=NC3=CC=CC=C3OC3=CC=C(Cl)C=C23)OC(=O)C(C)(C)C)=C1
C32H32ClN3O8
null
null
1-(4-{13-chloro-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazine-1-carbonyloxy)-2-(3-methoxyphenoxy)-2-oxoethyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C44H27NOS/c1-3-11-28(12-4-1)30-21-23-40-37(26-30)35-19-10-18-34(43(35)46-40)32-14-9-13-29(25-32)31-22-24-41-38(27-31)42-44(47-41)36-17-7-8-20-39(36)45(42)33-15-5-2-6-16-33/h1-27H
AHRLNIBSUSRVIT-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC3=C(C=C2)OC4=C3C=CC=C4C5=CC=CC(=C5)C6=CC7=C(C=C6)SC8=C7N(C9=CC=CC=C98)C1=CC=CC=C1
C44H27NOS
C1=CC=C(C=C1)C2=CC3=C(C=C2)OC4=C3C=CC=C4C5=CC=CC(=C5)C6=CC7=C(C=C6)SC8=C7N(C9=CC=CC=C98)C1=CC=CC=C1
10-phenyl-8-[3-(8-phenyldibenzofuran-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
16-phenyl-4-(3-{12-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-8-thia-16-azatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-1(9),2,4,6,10,12,14-heptaene
null
null
null
InChI=1S/C22H22ClN5O3S/c1-14-19(15-4-2-5-16(23)10-15)20-21(32-14)24-13-27(22(20)29)12-17-11-25-26-28(17)7-6-18-30-8-3-9-31-18/h2,4-5,10-11,13,18H,3,6-9,12H2,1H3
AHRMOVCZCNYHOO-UHFFFAOYSA-N
CC1=C(C2=C(S1)N=CN(C2=O)CC3=CN=NN3CCC4OCCCO4)C5=CC(=CC=C5)Cl
C22H22ClN5O3S
CC1=C(C2=C(S1)N=CN(C2=O)CC3=CN=NN3CCC4OCCCO4)C5=CC(=CC=C5)Cl
5-(3-chlorophenyl)-3-[[3-[2-(1,3-dioxan-2-yl)ethyl]triazol-4-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
5-(3-chlorophenyl)-3-({1-[2-(1,3-dioxan-2-yl)ethyl]-1H-1,2,3-triazol-5-yl}methyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
null
{"wo":1}
null
InChI=1S/C23H25FN4O2/c1-4-22(30)26-13-15-6-8-19(27-23(15)25)17-12-16(7-10-21(17)29)28(3)20-9-5-14(2)11-18(20)24/h5-12,29H,4,13H2,1-3H3,(H2,25,27)(H,26,30)
AHRNZLNPYJJPNY-UHFFFAOYSA-N
CCC(=O)NCC1=C(N=C(C=C1)C2=C(C=CC(=C2)N(C)C3=C(C=C(C=C3)C)F)O)N
C23H25FN4O2
CCC(=O)NCC1=C(N=C(C=C1)C2=C(C=CC(=C2)N(C)C3=C(C=C(C=C3)C)F)O)N
N-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methyl]propanamide
N-[(2-amino-6-{5-[(2-fluoro-4-methylphenyl)(methyl)amino]-2-hydroxyphenyl}pyridin-3-yl)methyl]propanamide
null
null
null
InChI=1S/C20H18N4O5S/c1-11-7-12(9-21)17(14-6-5-13(28-3)8-15(11)14)18-19(29-30(4,26)27)16(10-22)23-24(2)20(18)25/h5-6,8,11H,7H2,1-4H3
AHRPMDKOMPHQGX-UHFFFAOYSA-N
COC1=CC=C2C(=C1)C(C)CC(C#N)=C2C1=C(O[S](C)(=O)=O)C(=NN(C)C1=O)C#N
C20H18N4O5S
null
null
3-cyano-5-(2-cyano-6-methoxy-4-methyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C15H16OS/c1-4-15(2,13-9-10-17-11-13)12-5-7-14(16-3)8-6-12/h4-11H,1H2,2-3H3/t15-/m1/s1
AHRSMVBLSPZOLN-OAHLLOKOSA-N
COC1=CC=C(C=C1)[C@@](C)(C=C)C1=CSC=C1
C15H16OS
null
null
3-[(2R)-2-(4-methoxyphenyl)but-3-en-2-yl]thiophene
null
null
null
InChI=1S/C19H17BrF3IN4O4S/c1-4-33(30,31)18-16(26-14-8-12(20)13(24)9-27(14)18)28(10(2)3)17(29)11-5-6-25-15(7-11)32-19(21,22)23/h5-10H,4H2,1-3H3
AHRYOOGERMRAGE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Br)C(I)=CN12)N(C(C)C)C(=O)C1=CC=NC(OC(F)(F)F)=C1
C19H17BrF3IN4O4S
null
null
N-[7-bromo-3-(ethanesulfonyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-N-(propan-2-yl)-2-(trifluoromethoxy)pyridine-4-carboxamide
null
null
null
InChI=1S/C15H14FN3O4S/c16-10-6-19(11-8-23-12(7-20)24-11)15(22)18-13(10)17-14(21)9-4-2-1-3-5-9/h1-6,11-12,20H,7-8H2,(H,17,18,21,22)/t11-,12-/m0/s1
AHRZOIOISPCHGE-RYUDHWBXSA-N
OC[C@H]1OC[C@H](S1)N1C=C(F)C(NC(=O)C2=CC=CC=C2)=NC1=O
C15H14FN3O4S
C1C(SC(O1)CO)N2C=C(C(=NC2=O)NC(=O)C3=CC=CC=C3)F
N-[5-fluoro-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-oxopyrimidin-4-yl]benzamide
N-{5-fluoro-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0000291","CHEMONTID:0001893","CHEMONTID:0001031","CHEMONTID:0002202","CHEMONTID:0003886","CHEMONTID:0000106","CHEMONTID:0004144","CHEMONTID:0002131","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"wo":1,"ep":1}
null
InChI=1S/C22H21F3N4O4/c23-22(24,25)18-17-16(33-20(18)21(30)27-9-15-12-31-7-8-32-15)5-4-13-10-29(28-19(13)17)11-14-3-1-2-6-26-14/h1-3,6,10,15H,4-5,7-9,11-12H2,(H,27,30)/t15-/m1/s1
AHSBEAGQGGPFHA-OAHLLOKOSA-N
C1CC2=C(C(=C(O2)C(=O)NC[C@@H]3COCCO3)C(F)(F)F)C4=NN(C=C41)CC5=CC=CC=N5
C22H21F3N4O4
C1CC2=C(C(=C(O2)C(=O)NCC3COCCO3)C(F)(F)F)C4=NN(C=C41)CC5=CC=CC=N5
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
N-{[(2R)-1,4-dioxan-2-yl]methyl}-2-[(pyridin-2-yl)methyl]-8-(trifluoromethyl)-2H,4H,5H-furo[2,3-g]indazole-7-carboxamide
null
null
null
InChI=1S/C25H27FN4O2S2/c26-20-6-2-1-5-17(20)10-16-4-3-9-30(12-16)24(31)19-13-33-14-22(19)29-25(32)28-18-7-8-23-21(11-18)27-15-34-23/h1-2,5-8,11,15-16,19,22H,3-4,9-10,12-14H2,(H2,28,29,32)
AHSBWJMCXZVYAE-UHFFFAOYSA-N
FC1=C(CC2CCCN(C2)C(=O)C2CSCC2NC(=O)NC2=CC=C3SC=NC3=C2)C=CC=C1
C25H27FN4O2S2
null
null
1-(1,3-benzothiazol-5-yl)-3-(4-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}thiolan-3-yl)urea
null
null
null
InChI=1S/C24H22NOP/c1-3-22-24(17-19-16-18(2)14-15-23(19)25-22)27(26,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3H2,1-2H3
AHSGKMRGLDZVKN-UHFFFAOYSA-N
CCC1=NC2=C(C=C(C)C=C2)C=C1[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C24H22NOP
CCC1=C(C=C2C=C(C=CC2=N1)C)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
3-diphenylphosphoryl-2-ethyl-6-methylquinoline
3-(diphenylphosphoroso)-2-ethyl-6-methylquinoline
{"alternativeparents":["CHEMONTID:0001814","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0001253","directparent":"CHEMONTID:0001253","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C24H21NO4S/c1-2-3-13-28-24(27)21-22(26)23-17(15-25-21)14-20(30-23)16-9-11-19(12-10-16)29-18-7-5-4-6-8-18/h4-12,14-15,26H,2-3,13H2,1H3
AHSGLZRAWXJRNN-UHFFFAOYSA-N
CCCCOC(=O)C1=NC=C2C=C(SC2=C1O)C1=CC=C(OC2=CC=CC=C2)C=C1
C24H21NO4S
CCCCOC(=O)C1=NC=C2C=C(SC2=C1O)C1=CC=C(OC2=CC=CC=C2)C=C1
butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
{"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000344","CHEMONTID:0002414","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003482","CHEMONTID:0004151","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"ep":2,"jp":3,"us":4,"wo":2}
null
InChI=1S/C14H11N5S/c15-14(20)19-17-8-11-4-3-9-1-2-10-7-16-6-5-12(10)13(9)18-11/h1-8H,(H3,15,19,20)
AHSHRHHAAIWCQY-UHFFFAOYSA-N
NC(=S)NN=CC1=NC2=C3C=CN=CC3=CC=C2C=C1
C14H11N5S
null
null
{[(1,8-phenanthrolin-2-yl)methylidene]amino}thiourea
null
null
null
InChI=1S/C34H52N2O8/c1-25(21-39-3)12-16-41-29-9-7-27(8-10-29)34-32(19-35-20-33(34)44-24-28(37)23-40-4)43-22-26-6-11-31-30(18-26)36(14-17-42-31)13-5-15-38-2/h6-11,18,25,28,32-35,37H,5,12-17,19-24H2,1-4H3/t25-,28+,32-,33+,34+/m0/s1
AHSJHUQKQXTHGL-KSXOGUIZSA-N
COCCCN1CCOC2=CC=C(CO[C@H]3CNC[C@@H](OC[C@H](O)COC)[C@@H]3C3=CC=C(OCC[C@H](C)COC)C=C3)C=C12
C34H52N2O8
COCCCN1CCOC2=CC=C(COC3CNCC(OCC(O)COC)C3C3=CC=C(OCCC(C)COC)C=C3)C=C12
null
(2R)-1-methoxy-3-{[(3S,4R,5R)-4-{4-[(3S)-4-methoxy-3-methylbutoxy]phenyl}-5-{[4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]methoxy}piperidin-3-yl]oxy}propan-2-ol
null
null
null
InChI=1S/C15H20N2O5/c18-13(16-9-5-4-8-14(19)20)10-17-15(21)22-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,18)(H,17,21)(H,19,20)
AHSJLOKSJDIQEY-UHFFFAOYSA-N
OC(=O)CCCCNC(=O)CNC(=O)OCC1=CC=CC=C1
C15H20N2O5
null
null
5-(2-{[(benzyloxy)carbonyl]amino}acetamido)pentanoic acid
null
null
null
InChI=1S/C11H11ClO/c1-6-4-9(12)5-10-7(2)8(3)13-11(6)10/h4-5H,1-3H3
AHSKIOKLMZTSSX-UHFFFAOYSA-N
CC1=CC(=CC2=C1OC(=C2C)C)Cl
C11H11ClO
CC1=CC(=CC2=C1OC(=C2C)C)Cl
5-chloro-2,3,7-trimethyl-1-benzofuran
5-chloro-2,3,7-trimethyl-1-benzofuran
null
null
null
InChI=1S/C22H27IN2O4S/c1-8-16-17(14-10-12(2)9-13(3)15(14)11-22(16,4)5)18-19(29-30(7,27)28)20(23)24-25(6)21(18)26/h9-10H,8,11H2,1-7H3
AHSRKOIRRPQGJY-UHFFFAOYSA-N
CCC1=C(C2=CC(C)=CC(C)=C2CC1(C)C)C1=C(O[S](C)(=O)=O)C(I)=NN(C)C1=O
C22H27IN2O4S
null
null
5-(2-ethyl-3,3,5,7-tetramethyl-3,4-dihydronaphthalen-1-yl)-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methanesulfonate
null
null
null
InChI=1S/C33H36N2O10/c36-29(37)14-15-30(38)44-23-22-42-20-17-34-18-21-43-31(39)16-19-45-33(41)28-9-5-4-8-27(28)32(40)35-26-12-10-25(11-13-26)24-6-2-1-3-7-24/h1-13,34H,14-23H2,(H,35,40)(H,36,37)
AHSRZSKUMALLBT-UHFFFAOYSA-N
OC(=O)CCC(=O)OCCOCCNCCOC(=O)CCOC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1
C33H36N2O10
OC(=O)CCC(=O)OCCOCCNCCOC(=O)CCOC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1
null
4-[2-(2-{[2-({3-[2-({[1,1'-biphenyl]-4-yl}carbamoyl)benzoyloxy]propanoyl}oxy)ethyl]amino}ethoxy)ethoxy]-4-oxobutanoic acid
null
null
null
InChI=1S/C59H39NO2/c1-4-15-40(16-5-1)41-27-29-42(30-28-41)43-31-33-47(34-32-43)60(54-26-14-18-44-17-10-11-23-49(44)54)48-35-36-55-56(37-48)62-57-38-51-50-24-12-13-25-52(50)59(45-19-6-2-7-20-45,46-21-8-3-9-22-46)53(51)39-58(57)61-55/h1-39H
AHSWFIOOQCTPES-UHFFFAOYSA-N
O1C2=CC=C(C=C2OC2=C1C=C1C(=C2)C2=CC=CC=C2C1(C1=CC=CC=C1)C1=CC=CC=C1)N(C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C59H39NO2
null
null
N-(4-{[1,1'-biphenyl]-4-yl}phenyl)-N-(naphthalen-1-yl)-11,11-diphenyl-11H-indeno[1,2-b]oxanthren-3-amine
null
null
null
InChI=1S/C27H27FN4O2/c1-18-5-8-20(9-6-18)32-25(17-24(31-32)27(2,3)4)30-26(33)16-19-7-10-23(22(28)15-19)34-21-11-13-29-14-12-21/h5-15,17H,16H2,1-4H3,(H,30,33)
AHSXLXCBXSOMPJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)CC3=CC(=C(C=C3)OC4=CC=NC=C4)F
C27H27FN4O2
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)CC3=CC(=C(C=C3)OC4=CC=NC=C4)F
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-fluoro-4-pyridin-4-yloxyphenyl)acetamide
N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-2-[3-fluoro-4-(pyridin-4-yloxy)phenyl]acetamide
null
{"us":2}
null
InChI=1S/C22H18F5N3O4/c23-15-2-1-3-16(24)21(15)19-9-17(29-34-19)18-8-14(10-32-18)13-4-6-30(7-5-13)20(31)11-33-28-12-22(25,26)27/h1-4,8,10,12,19H,5-7,9,11H2
AHTBCDQRBNOHRI-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1CC(=NO1)C1=CC(=CO1)C1=CCN(CC1)C(=O)CON=CC(F)(F)F
C22H18F5N3O4
null
null
1-(4-{5-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]furan-3-yl}-1,2,3,6-tetrahydropyridin-1-yl)-2-{[(2,2,2-trifluoroethylidene)amino]oxy}ethan-1-one
null
null
null
InChI=1S/C24H26F2N4O2/c1-23(2)10-19(31)16-4-3-15(9-20(16)32-23)17-12-27-21-18(17)13-29-22(30-21)28-11-14-5-7-24(25,26)8-6-14/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H2,27,28,29,30)
AHTBSOLTNDVHLC-UHFFFAOYSA-N
CC1(CC(=O)C2=C(O1)C=C(C=C2)C3=CNC4=NC(=NC=C34)NCC5CCC(CC5)(F)F)C
C24H26F2N4O2
CC1(CC(=O)C2=C(O1)C=C(C=C2)C3=CNC4=NC(=NC=C34)NCC5CCC(CC5)(F)F)C
7-[2-[(4,4-difluorocyclohexyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2,2-dimethyl-3H-chromen-4-one
7-(2-{[(4,4-difluorocyclohexyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
null
null
null
InChI=1S/C55H36N4/c1-4-14-41(15-5-1)52-57-53(42-16-6-2-7-17-42)59-54(58-52)43-29-25-38(26-30-43)37-23-27-40(28-24-37)46-21-12-22-49-50(46)48-32-31-39-13-10-11-20-47(39)51(48)55(49,44-18-8-3-9-19-44)45-33-35-56-36-34-45/h1-36H
AHTCGPCUMAEGRV-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C2C3=CC=C4C=CC=CC4=C3C(C2=CC=C1)(C1=CC=CC=C1)C1=CC=NC=C1
C55H36N4
null
null
2,4-diphenyl-6-{4'-[11-phenyl-11-(pyridin-4-yl)-11H-benzo[a]fluoren-7-yl]-[1,1'-biphenyl]-4-yl}-1,3,5-triazine
null
null
null
InChI=1S/C21H23FN4O2/c1-13(2)12-26(21(28)23-16-10-8-15(22)9-11-16)14(3)19-17-6-4-5-7-18(17)20(27)25-24-19/h4-11,13-14H,12H2,1-3H3,(H,23,28)(H,25,27)/t14-/m0/s1
AHTCJIPBKLIAGI-AWEZNQCLSA-N
C[C@@H](C1=NNC(=O)C2=CC=CC=C21)N(CC(C)C)C(=O)NC3=CC=C(C=C3)F
C21H23FN4O2
CC(C)CN(C(C)C1=NNC(=O)C2=CC=CC=C21)C(=O)NC3=CC=C(C=C3)F
3-(4-fluorophenyl)-1-(2-methylpropyl)-1-[(1S)-1-(4-oxo-3H-phthalazin-1-yl)ethyl]urea
1-(4-fluorophenyl)-3-(2-methylpropyl)-3-[(1S)-1-(4-oxo-3,4-dihydrophthalazin-1-yl)ethyl]urea
null
null
null
InChI=1S/C21H30/c1-3-4-5-6-7-8-9-10-13-19-16-18(2)21-15-12-11-14-20(21)17-19/h11-12,14-17H,3-10,13H2,1-2H3
AHTFBNQDCONTHT-UHFFFAOYSA-N
CCCCCCCCCCC1=CC2=C(C=CC=C2)C(C)=C1
C21H30
CCCCCCCCCCC1=CC2=C(C=CC=C2)C(C)=C1
null
3-decyl-1-methylnaphthalene
null
null
null
InChI=1S/2C8H8.C.4Ni/c2*1-2-4-6-8-7-5-3-1;;;;;/h2*1-8H;;;;;/q;;-4;4*+1/b2*2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-;;;;;
AHTIWRXOZNZYKN-GGSNUOCNSA-N
[CH]12=[CH]3[CH]4=[CH]5[CH]6=[CH]7[CH]8=[CH]1[Ni+]2129%10[CH]%11=[CH]%12[CH]%13=[CH]%14[CH]%15=[CH]%16[CH](=[CH]1%11)[Ni+]782%161[C-4]92[Ni+]34%10%12%13[Ni+]56%14%1512
C17H16Ni4
null
null
1,2,11,13-tetranickelaicosacyclo[10.9.0.0¹,⁵.0¹,⁶.0¹,¹³.0¹,²⁰.0²,⁴.0²,¹¹.0²,¹².0²,¹⁸.0²,¹⁹.0³,¹⁰.0⁷,¹³.0⁸,¹³.0⁹,¹¹.0¹¹,¹³.0¹¹,¹⁶.0¹¹,¹⁷.0¹³,¹⁵.0¹⁴,²¹]henicosa-3(10),4,6,8,14(21),15,17,19-octaene-1,2,11,13-tetrakis(ylium)-12,12,12,12-tetrauide
null
null
null
InChI=1S/C23H23F2IN2O4/c1-13(2)31-20-7-5-6-16(23(29)32-14(3)4)17(20)12-30-21-8-9-28(27-21)15-10-18(24)22(26)19(25)11-15/h5-11,13-14H,12H2,1-4H3
AHTMAVTULIYZEU-UHFFFAOYSA-N
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=CC(F)=C(I)C(F)=C2)C(OC(C)C)=CC=C1
C23H23F2IN2O4
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=CC(F)=C(I)C(F)=C2)C(OC(C)C)=CC=C1
null
propan-2-yl 2-({[1-(3,5-difluoro-4-iodophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(propan-2-yloxy)benzoate
null
null
null
InChI=1S/C23H21Cl2F3N6O2S/c1-5-33-21(25)19(23(26,27)28)20(29-33)13-10-15(24)17(9-12(13)2)36-11-14-16(7-6-8-18(14)37-4)34-22(35)32(3)30-31-34/h6-10H,5,11H2,1-4H3
AHUDAPRGIZETJF-UHFFFAOYSA-N
CCN1N=C(C(=C1Cl)C(F)(F)F)C1=C(C)C=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C(Cl)=C1
C23H21Cl2F3N6O2S
null
null
1-[2-({2-chloro-4-[5-chloro-1-ethyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-5-methylphenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H28ClN9O2/c29-27-34-23(17-5-4-6-18(15-17)26-36-37-28(30)40-26)24(35-27)25(39)33-20-9-11-21(12-10-20)38-14-13-31-22(38)16-32-19-7-2-1-3-8-19/h4-6,9-15,19,32H,1-3,7-8,16H2,(H2,30,37)(H,33,39)(H,34,35)
AHUGLHMHFCEWDE-UHFFFAOYSA-N
NC1=NN=C(O1)C1=CC=CC(=C1)C1=C(N=C(Cl)N1)C(=O)NC1=CC=C(C=C1)N1C=CN=C1CNC1CCCCC1
C28H28ClN9O2
null
null
5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-2-chloro-N-(4-{2-[(cyclohexylamino)methyl]-1H-imidazol-1-yl}phenyl)-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C24H20ClF5O4/c25-14-5-6-15(17(11-14)24(28,29)30)13-4-7-19(33-22(26)27)16(10-13)20-18(31)12-23(34-21(20)32)8-2-1-3-9-23/h4-7,10-11,22,31H,1-3,8-9,12H2
AHUHPPMUXBZMFS-UHFFFAOYSA-N
OC1=C(C(=O)OC2(CCCCC2)C1)C1=C(OC(F)F)C=CC(=C1)C1=C(C=C(Cl)C=C1)C(F)(F)F
C24H20ClF5O4
null
null
3-[4'-chloro-4-(difluoromethoxy)-2'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
null
null
null
InChI=1S/C30H24N2O2S2/c33-27-19-35-29(23-7-3-1-4-8-23)31(27)25-15-11-21(12-16-25)22-13-17-26(18-14-22)32-28(34)20-36-30(32)24-9-5-2-6-10-24/h1-18,29-30H,19-20H2
AHUITCONZQRRJV-UHFFFAOYSA-N
C1C(=O)N(C(S1)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(SCC5=O)C6=CC=CC=C6
C30H24N2O2S2
O=C1CSC(c2ccccc2)N1c1ccc(-c2ccc(N3C(=O)CSC3c3ccccc3)cc2)cc1
3-[4-[4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)phenyl]phenyl]-2-phenyl-1,3-thiazolidin-4-one
3-[4'-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)-[1,1'-biphenyl]-4-yl]-2-phenyl-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C31H33N3O3/c1-33(2)28-15-8-7-14-27(28)31(35)34(20-18-26-13-9-10-19-32-26)22-25-16-17-29(30(21-25)36-3)37-23-24-11-5-4-6-12-24/h4-17,19,21H,18,20,22-23H2,1-3H3
AHUKFYJHKUHBQE-UHFFFAOYSA-N
COC1=C(OCC2=CC=CC=C2)C=CC(CN(CCC2=CC=CC=N2)C(=O)C2=C(C=CC=C2)N(C)C)=C1
C31H33N3O3
CN(C)C1=CC=CC=C1C(=O)N(CCC2=CC=CC=N2)CC3=CC(=C(C=C3)OCC4=CC=CC=C4)OC
2-(dimethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-(dimethylamino)-N-[2-(pyridin-2-yl)ethyl]benzamide
null
null
null
InChI=1S/C25H21NO4/c1-18(27)20-8-14-24(15-9-20)30-25(28)3-2-16-29-23-12-10-22(11-13-23)21-6-4-19(17-26)5-7-21/h4-15H,2-3,16H2,1H3
AHUPQEWDMUUWID-UHFFFAOYSA-N
CC(=O)C1=CC=C(OC(=O)CCCOC2=CC=C(C=C2)C2=CC=C(C=C2)C#N)C=C1
C25H21NO4
CC(=O)C1=CC=C(OC(=O)CCCOC2=CC=C(C=C2)C2=CC=C(C=C2)C#N)C=C1
null
4-acetylphenyl 4-({4'-cyano-[1,1'-biphenyl]-4-yl}oxy)butanoate
null
null
null
InChI=1S/C21H18NO.HI/c1-22-20-13-6-5-11-18(20)17-10-3-4-12-19(17)21(22)15-8-7-9-16(14-15)23-2;/h3-14H,1-2H3;1H/q+1;/p-1
AHUSURPCRSYMDD-UHFFFAOYSA-M
[I-].COC1=CC=CC(=C1)C1=C2C=CC=CC2=C2C=CC=CC2=[N+]1C
C21H18INO
null
null
6-(3-methoxyphenyl)-5-methylphenanthridin-5-ium iodide
null
null
null
InChI=1S/C12H14ClF6N3O5S2/c1-2-20-9(23)10(13,28(24,25)4-3-11(14,15)16)5-7-21-6-8(22-7)29(26,27)12(17,18)19/h6H,2-5H2,1H3,(H,20,23)(H,21,22)
AHUWCJNMKQCDRV-UHFFFAOYSA-N
CCNC(=O)C(Cl)(CC1=NC=C(N1)[S](=O)(=O)C(F)(F)F)[S](=O)(=O)CCC(F)(F)F
C12H14ClF6N3O5S2
null
null
2-chloro-N-ethyl-3-(5-trifluoromethanesulfonyl-1H-imidazol-2-yl)-2-(3,3,3-trifluoropropanesulfonyl)propanamide
null
null
null
InChI=1S/C18H25BrN2O3/c1-17(2)7-12(8-18(3,4)9-17)21-16(24)13-5-11(19)6-14(15(13)23)20-10-22/h5-6,10,12,23H,7-9H2,1-4H3,(H,20,22)(H,21,24)
AHUYGAWQHZRFES-UHFFFAOYSA-N
CC1(C)CC(CC(C)(C)C1)NC(=O)C1=C(O)C(NC=O)=CC(Br)=C1
C18H25BrN2O3
null
null
5-bromo-3-formamido-2-hydroxy-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
null
null
null
InChI=1S/C42H42ClFN6O7S/c1-25-29(10-12-32(53-3)37(25)43)35-36-39(57-34(41(51)52)21-26-7-5-6-8-31(26)56-23-28-13-14-45-42(48-28)54-4)46-24-47-40(36)58-38(35)27-9-11-30(44)33(22-27)55-20-19-50-17-15-49(2)16-18-50/h5-14,22,24,34H,15-21,23H2,1-4H3,(H,51,52)
AHVBIOMCEJTATR-UHFFFAOYSA-N
COC1=NC=CC(COC2=C(CC(OC3=C4C(SC(=C4C4=C(C)C(Cl)=C(OC)C=C4)C4=CC(OCCN5CCN(C)CC5)=C(F)C=C4)=NC=N3)C(O)=O)C=CC=C2)=N1
C42H42ClFN6O7S
null
null
2-{[5-(3-chloro-4-methoxy-2-methylphenyl)-6-{4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}thieno[2,3-d]pyrimidin-4-yl]oxy}-3-{2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl}propanoic acid
null
null
null
InChI=1S/C21H18Cl3FO3S/c1-9-5-10(2)15(8-14(9)18-16(23)6-13(22)7-17(18)25)21(24)19(26)11(3)29(28)12(4)20(21)27/h5-8,11-12H,1-4H3
AHVCCLKZELKHDC-UHFFFAOYSA-N
CC1C(=O)C(Cl)(C(=O)C(C)[S]1=O)C1=CC(=C(C)C=C1C)C1=C(Cl)C=C(Cl)C=C1F
C21H18Cl3FO3S
null
null
4-chloro-4-{2',4'-dichloro-6'-fluoro-4,6-dimethyl-[1,1'-biphenyl]-3-yl}-2,6-dimethyl-1λ⁴-thiane-1,3,5-trione
null
null
null
InChI=1S/C23H27N3OS.ClH/c1-3-26(4-2)17-11-16-24-22(27)21-20(18-12-7-5-8-13-18)25-23(28-21)19-14-9-6-10-15-19;/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H,24,27);1H
AHVDBVKXXZKPNQ-UHFFFAOYSA-N
Cl.CCN(CC)CCCNC(=O)C1=C(N=C(S1)C1=CC=CC=C1)C1=CC=CC=C1
C23H28ClN3OS
null
null
N-[3-(diethylamino)propyl]-2,4-diphenyl-1,3-thiazole-5-carboxamide hydrochloride
null
null
null
InChI=1S/C25H26N8O3S/c1-13-20(24-31-17-10-26-5-4-18(17)37-24)23(30-16-8-15(12-34)21(35)22(16)36)32-25(29-13)28-9-14-2-3-19-27-6-7-33(19)11-14/h2-7,10-11,15-16,21-22,34-36H,8-9,12H2,1H3,(H2,28,29,30,32)/t15-,16-,21-,22+/m1/s1
AHVGDSPFFPVYIB-AJAKECSLSA-N
CC1=C(C(=NC(=N1)NCC2=CN3C=CN=C3C=C2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO)C5=NC6=C(S5)C=CN=C6
C25H26N8O3S
CC1=C(C(=NC(=N1)NCC2=CN3C=CN=C3C=C2)NC4CC(C(C4O)O)CO)C5=NC6=C(S5)C=CN=C6
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(imidazo[1,2-a]pyridin-6-ylmethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-({2-[({imidazo[1,2-a]pyridin-6-yl}methyl)amino]-6-methyl-5-{[1,3]thiazolo[4,5-c]pyridin-2-yl}pyrimidin-4-yl}amino)cyclopentane-1,2-diol
null
{"us":2}
null
InChI=1S/C9H14ClN2O3P.ClH/c1-2-16(13,14-7-3-10)15-8-6-12-5-4-11-9-12;/h2,4-5,9H,1,3,6-8H2;1H
AHVKETFITLJRSD-UHFFFAOYSA-N
Cl.ClCCO[P](=O)(OCCN1C=CN=C1)C=C
C9H15Cl2N2O3P
null
null
2-chloroethyl 2-(1H-imidazol-1-yl)ethyl ethenylphosphonate hydrochloride
null
null
null
InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6?,7?,8-,10-/m0/s1
AHVKNBRJVKCGKJ-POICRIGWSA-N
[H]C12C[C@H](O)[C@@](C)(O)CC1([H])C2(C)C
C10H18O2
null
null
(3S,4S)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
null
null
null
InChI=1S/C9H20OSSi/c1-9(2,3)11-8(10)7-12(4,5)6/h7H2,1-6H3
AHVMKODJXXSLEH-UHFFFAOYSA-N
CC(C)(C)SC(=O)C[Si](C)(C)C
C9H20OSSi
CC(C)(C)SC(=O)C[Si](C)(C)C
S-tert-butyl 2-trimethylsilylethanethioate
[2-(tert-butylsulfanyl)-2-oxoethyl]trimethylsilane
{"alternativeParents":["CHEMONTID:0003872","CHEMONTID:0003260","CHEMONTID:0003998","CHEMONTID:0000265","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003195"],"directParent":"CHEMONTID:0001200","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compound...
null
null
InChI=1S/C23H24IN7O3/c1-2-34-20(32)17-6-4-8-19(14-17)26-21-27-22(29-23(28-21)31-9-11-33-12-10-31)30-25-15-16-5-3-7-18(24)13-16/h3-8,13-15H,2,9-12H2,1H3,(H2,26,27,28,29,30)
AHVPFKSXKOEUNE-UHFFFAOYSA-N
CCOC(=O)C1=CC=CC(NC2=NC(=NC(NN=CC3=CC(I)=CC=C3)=N2)N2CCOCC2)=C1
C23H24IN7O3
null
null
ethyl 3-[(4-{2-[(3-iodophenyl)methylidene]hydrazin-1-yl}-6-(morpholin-4-yl)-1,3,5-triazin-2-yl)amino]benzoate
null
null
null
InChI=1S/C35H42N2O4/c1-5-6-9-16-28-23-32(37-35(36-28)27-14-10-7-11-15-27)26-18-20-29(21-19-26)41-22-13-8-12-17-31-33(39-3)24-30(38-2)25-34(31)40-4/h7,10-11,14-15,18-21,23-25H,5-6,8-9,12-13,16-17,22H2,1-4H3
AHVUMVCPKIHYPG-UHFFFAOYSA-N
CCCCCC1=CC(=NC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)OCCCCCC4=C(C=C(C=C4OC)OC)OC
C35H42N2O4
CCCCCC1=CC(=NC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)OCCCCCC4=C(C=C(C=C4OC)OC)OC
4-pentyl-2-phenyl-6-[4-[5-(2,4,6-trimethoxyphenyl)pentoxy]phenyl]pyrimidine
4-pentyl-2-phenyl-6-(4-{[5-(2,4,6-trimethoxyphenyl)pentyl]oxy}phenyl)pyrimidine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002308","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C22H17N5O2/c1-29-21-9-14(3-7-20(21)28)13-2-5-17-16(8-13)22(26-12-23-17)27-15-4-6-18-19(10-15)25-11-24-18/h2-12,28H,1H3,(H,24,25)(H,23,26,27)
AHVVSCJYHRESQX-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC5=C(C=C4)N=CN5)O
C22H17N5O2
COC1=C(C=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC5=C(C=C4)N=CN5)O
4-[4-(3H-benzimidazol-5-ylamino)quinazolin-6-yl]-2-methoxyphenol
4-{4-[(1H-1,3-benzodiazol-6-yl)amino]quinazolin-6-yl}-2-methoxyphenol
{"intermediateNodes":["CHEMONTID:0000485"],"alternativeParents":["CHEMONTID:0000190","CHEMONTID:0000294","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001262","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0003886","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004...
{"us":2}
null
InChI=1S/C31H34ClF2N5O4/c1-4-26(40)37-15-19(3)38(16-18(37)2)30-23-14-24(32)27(22-6-5-20(33)13-25(22)34)29-28(23)39(31(41)35-30)21(17-43-29)7-8-36-9-11-42-12-10-36/h4-6,13-14,18-19,21H,1,7-12,15-17H2,2-3H3/t18-,19+,21+/m1/s1
AHVXDQZFQHUSMA-DYXWJJEUSA-N
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N3[C@H](COC4=C3C2=CC(=C4C5=C(C=C(C=C5)F)F)Cl)CCN6CCOCC6
C31H34ClF2N5O4
CC1CN(C(CN1C(=O)C=C)C)C2=NC(=O)N3C(COC4=C3C2=CC(=C4C5=C(C=C(C=C5)F)F)Cl)CCN6CCOCC6
(12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-morpholin-4-ylethyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
(12S)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-12-[2-(morpholin-4-yl)ethyl]-10-oxa-1,3-diazatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraen-2-one
null
null
null
InChI=1S/C18H14ClF5N6O3S/c1-30-13(12(18(22,23)24)16(29-30)34(32,33)17(20)21)11-5-10(27-28-11)7-4-9(14(19)25-6-7)15(31)26-8-2-3-8/h4-6,8,17H,2-3H2,1H3,(H,26,31)(H,27,28)
AHVXPIMZCUOGJG-UHFFFAOYSA-N
CN1N=C(C(=C1C1=CC(=NN1)C1=CN=C(Cl)C(=C1)C(=O)NC1CC1)C(F)(F)F)[S](=O)(=O)C(F)F
C18H14ClF5N6O3S
CN1N=C(C(=C1C1=CC(=NN1)C1=CN=C(Cl)C(=C1)C(=O)NC1CC1)C(F)(F)F)S(=O)(=O)C(F)F
null
2-chloro-N-cyclopropyl-5-[5'-difluoromethanesulfonyl-2'-methyl-4'-(trifluoromethyl)-2H,2'H-[3,3'-bipyrazol]-5-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C21H17N5/c1-26-19-10-9-16-15(4-2-12-22-16)21(19)25-20(26)11-7-14-6-8-17-18(24-14)5-3-13-23-17/h2-6,8-10,12-13H,7,11H2,1H3
AHWABUMXYAQNGX-UHFFFAOYSA-N
CN1C(CCC2=NC3=C(C=C2)N=CC=C3)=NC2=C1C=CC1=NC=CC=C21
C21H17N5
Cn1c(CCc2ccc3ncccc3n2)nc2c3cccnc3ccc21
3-methyl-2-[2-(1,5-naphthyridin-2-yl)ethyl]imidazo[4,5-f]quinoline
2-(2-{3-methyl-3H-imidazo[4,5-f]quinolin-2-yl}ethyl)-1,5-naphthyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0000294","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Quinoline","Naphthyridine","Benzimidazole","Benzenoid","Pyridine","N-substit...
{"wo":1,"us":3}
null
InChI=1S/C22H31N3O4/c1-22(2,3)29-21(27)25-14-17-9-18(15-25)13-24(12-17)7-4-8-28-20-6-5-16(11-23)10-19(20)26/h5-6,10,17-18,26H,4,7-9,12-15H2,1-3H3
AHWAEUVVFKWFRA-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2CC(C1)CN(C2)CCCOC3=C(C=C(C=C3)C#N)O
C22H31N3O4
CC(C)(C)OC(=O)N1CC2CC(C1)CN(C2)CCCOC3=C(C=C(C=C3)C#N)O
tert-butyl 7-[3-(4-cyano-2-hydroxyphenoxy)propyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
tert-butyl 7-[3-(4-cyano-2-hydroxyphenoxy)propyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ep":2,"no":1}
null
InChI=1S/C34H59N9O10/c1-20(2)17-24(33(51)43-16-8-12-26(43)34(52)53)41-31(49)25-11-7-15-42(25)32(50)22(10-4-6-14-36)40-30(48)23(18-28(45)46)39-27(44)19-38-29(47)21(37)9-3-5-13-35/h20-26H,3-19,35-37H2,1-2H3,(H,38,47)(H,39,44)(H,40,48)(H,41,49)(H,45,46)(H,52,53)/t21-,22-,23-,24-,25-,26-/m0/s1
AHWAQQAAZIOTIJ-FRSCJGFNSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(O)=O
C34H59N9O10
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(N)CCCCN)C(=O)N1CCCC1C(O)=O
null
(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-3-carboxy-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C16H9F3N4O3/c1-2-9-3-4-20-13(12-5-11(8-24)23-26-12)14(9)25-15-21-6-10(7-22-15)16(17,18)19/h2-8H,1H2
AHWKFWRAGFLNKQ-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=CC=C2C=C)C2=CC(C=O)=NO2)N=C1
C16H9F3N4O3
null
null
5-(4-ethenyl-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}pyridin-2-yl)-1,2-oxazole-3-carbaldehyde
null
null
null
InChI=1S/C19H25F7O9S/c1-10(27)31-9-15-17(33-12(3)29)18(34-13(4)30)16(32-11(2)28)14(35-15)7-5-6-8-36(23,24,25,26)19(20,21)22/h5-6,14-18H,7-9H2,1-4H3/b6-5+/t14-,15+,16-,17-,18+/m0/s1
AHWLMWCJXVTYKI-SMTZRTKZSA-N
CC(=O)OC[C@H]1O[C@@H](C\C=C\C[S](F)(F)(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
C19H25F7O9S
null
null
[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(2E)-4-[tetrafluoro(trifluoromethyl)-λ⁶-sulfanyl]but-2-en-1-yl]oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C18H16ClF3N2O5/c1-9(8-25)10(2)17(29-18(20,21)22)14-12(15(26)28-17)4-3-5-13(14)27-16-23-6-11(19)7-24-16/h3-7,9-10,25H,8H2,1-2H3
AHWNGJKTIIGIIA-UHFFFAOYSA-N
CC(CO)C(C)C1(OC(F)(F)F)OC(=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C18H16ClF3N2O5
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-(4-hydroxy-3-methylbutan-2-yl)-3-(trifluoromethoxy)-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C25H32ClN5O3/c1-34-17-22-21-11-15-30(25(33)24(21)31(27-22)20-7-5-6-18(26)16-20)28-13-9-19(10-14-28)29-12-4-2-3-8-23(29)32/h5-7,16,19H,2-4,8-15,17H2,1H3
AHWSVJUXOJLCKM-UHFFFAOYSA-N
COCC1=NN(C2=C1CCN(N1CCC(CC1)N1CCCCCC1=O)C2=O)C1=CC(Cl)=CC=C1
C25H32ClN5O3
COCC1=NN(C2=C1CCN(N1CCC(CC1)N1CCCCCC1=O)C2=O)C1=CC(Cl)=CC=C1
null
1-{1-[1-(3-chlorophenyl)-3-(methoxymethyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]piperidin-4-yl}azepan-2-one
null
null
null
InChI=1S/C46H73N9O8/c1-7-30(2)41(44(61)50-28-34-27-49-31(3)52-42(34)47)55-39(58)26-37(56)35(24-32-18-12-10-13-19-32)53-40(59)29-51-43(60)36(25-33-20-14-11-15-21-33)54-38(57)22-16-8-9-17-23-48-45(62)63-46(4,5)6/h11,14-15,20-21,27,30,32,35-37,41,56H,7-10,12-13,16-19,22-26,28-29H2,1-6H3,(H,48,62)(H,50,61)(H,51,60)(H,53,59...
AHXDPJAJBBVYHZ-PTUKIAQOSA-N
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCCCNC(=O)OC(C)(C)C)C(=O)NCC1=CN=C(C)N=C1N
C46H73N9O8
null
null
tert-butyl N-(6-{[(1S)-1-[({[(2S,3S)-4-{[(1S,2S)-1-{[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-cyclohexyl-3-hydroxybutan-2-yl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}hexyl)carbamate
null
null
null
InChI=1S/C22H19ClINO5/c1-11-8-17(23)16(10-15(11)13-6-5-7-14(24)9-13)22(25(29)30)19(27)12(2)18(26)21(3,4)20(22)28/h5-10,12H,1-4H3
AHXKKVXCPCJEPF-UHFFFAOYSA-N
CC1C(=O)C(C)(C)C(=O)C(C1=O)(C1=CC(=C(C)C=C1Cl)C1=CC(I)=CC=C1)[N](=O)=O
C22H19ClINO5
null
null
2-{4-chloro-3'-iodo-6-methyl-[1,1'-biphenyl]-3-yl}-4,4,6-trimethyl-2-nitrocyclohexane-1,3,5-trione
null
null
null
InChI=1S/C27H30Cl2O5/c1-16(2)7-6-8-17(3)9-11-21-24(33-4)14-18(25(27(31)32)26(21)34-5)13-23(30)20-12-10-19(28)15-22(20)29/h7,9-10,12,14-15H,6,8,11,13H2,1-5H3,(H,31,32)
AHXKPJRLYFLRSV-UHFFFAOYSA-N
COC1=CC(CC(=O)C2=C(Cl)C=C(Cl)C=C2)=C(C(O)=O)C(OC)=C1CC=C(C)CCC=C(C)C
C27H30Cl2O5
COC1=CC(CC(=O)C2=C(Cl)C=C(Cl)C=C2)=C(C(O)=O)C(OC)=C1CC=C(C)CCC=C(C)C
null
6-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dimethoxybenzoic acid
null
null
null
InChI=1S/C38H23N5/c1-3-9-24(10-4-1)42-31-14-8-7-13-27(31)36-32(42)15-16-33-37(36)29-22-34-28(21-35(29)43(33)25-11-5-2-6-12-25)26-17-18-39-23-30(26)38-40-19-20-41(34)38/h1-23H
AHXNZICOSGVANM-UHFFFAOYSA-N
C1=CC=C(C=C1)N2C3=C(C4=CC=CC=C42)C5=C(C=C3)N(C6=C5C=C7C(=C6)C8=C(C=NC=C8)C9=NC=CN79)C1=CC=CC=C1
C38H23N5
C1=CC=C(C=C1)N2C3=C(C4=CC=CC=C42)C5=C(C=C3)N(C6=C5C=C7C(=C6)C8=C(C=NC=C8)C9=NC=CN79)C1=CC=CC=C1
18,23-diphenyl-4,7,11,18,23-pentazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1(17),2,5,7,9(14),10,12,15,19(31),20,22(30),24,26,28-tetradecaene
18,23-diphenyl-4,7,11,18,23-pentaazaoctacyclo[15.14.0.0³,¹⁵.0⁴,⁸.0⁹,¹⁴.0¹⁹,³¹.0²²,³⁰.0²⁴,²⁹]hentriaconta-1,3(15),5,7,9,11,13,16,19(31),20,22(30),24,26,28-tetradecaene
null
null
null
InChI=1S/C26H26F3N5O2S/c1-5-16-12-24(17(6-2)11-19(16)21-13-18(27)10-15(3)30-21)37-14-20-22(34-26(35)33(4)31-32-34)8-7-9-23(20)36-25(28)29/h7-13,25H,5-6,14H2,1-4H3
AHXSDVYIPMQBNT-UHFFFAOYSA-N
CCC1=CC(SCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)=C(CC)C=C1C1=CC(F)=CC(C)=N1
C26H26F3N5O2S
null
null
1-[2-({[2,5-diethyl-4-(4-fluoro-6-methylpyridin-2-yl)phenyl]sulfanyl}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H30ClOSi.3CH3.Sn/c1-5-20(13-12-18-24)19-25-26(23(2,3)4,21-14-8-6-9-15-21)22-16-10-7-11-17-22;;;;/h6-11,14-17,20H,1,12-13,18-19H2,2-4H3;3*1H3;
AHXTUFLXSVNSII-UHFFFAOYSA-N
CC(C)(C)[Si](OCC(CCCCl)C(=C)[Sn](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 |c:20,22,27,29,t:18,25,(3.08,8.21,;4.62,8.21,;4.62,9.75,;6.16,8.21,;4.62,6.67,;6.16,6.67,;6.93,5.33,;8.47,5.33,;9.24,4,;8.47,2.67,;9.24,1.33,;8.47,,;9.24,6.67,;8.47,8,;10.78,6.67,;12.32,6.67,;10.78,8.21,;10.78,5.13,;3.08,6.67,;2.31,5.33,;.77,5.33,;,6.67,;...
C26H39ClOSiSn
CC(C)(C)[Si](OCC(CCCCl)C(=C)[Sn](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
null
tert-butyl({5-chloro-2-[1-(trimethylstannyl)ethenyl]pentyl}oxy)diphenylsilane
null
null
null
InChI=1S/C17H17N5O2/c1-2-24-14-10-8-12(9-11-14)19-20-15-16(18)21-22(17(15)23)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3,(H2,18,21)
AHXXGWRJZQCNFG-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)N=NC1C(N)=NN(C1=O)C1=CC=CC=C1
C17H17N5O2
CCOC1=CC=C(C=C1)N=NC1C(N)=NN(C1=O)C1=CC=CC=C1
null
3-amino-4-[2-(4-ethoxyphenyl)diazen-1-yl]-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
null
null
null
InChI=1S/C28H29F3N4O5/c1-4-7-17-8-6-9-22(35-27(36)34(3)32-33-35)21(17)15-38-23-13-12-19(14-20(23)18-10-11-18)25-26(37-5-2)24(16-39-25)40-28(29,30)31/h6,8-9,12-14,16,18H,4-5,7,10-11,15H2,1-3H3
AHYCEQUKHGTIHF-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(OCC)C(OC(F)(F)F)=CO1)C1CC1
C28H29F3N4O5
null
null
1-[2-({2-cyclopropyl-4-[3-ethoxy-4-(trifluoromethoxy)furan-2-yl]phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H27N3O2Si/c1-6-23-25(5,24-7-2)19-14-10-17(11-15-19)21-20-16-8-12-18(13-9-16)22(3)4/h8-15H,6-7H2,1-5H3
AHYCRCZSXOAMRG-UHFFFAOYSA-N
CCO[Si](C)(OCC)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)N(C)C
C19H27N3O2Si
CCO[Si](C)(OCC)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)N(C)C
4-[[4-[diethoxy(methyl)silyl]phenyl]diazenyl]-N,N-dimethylaniline
4-(2-{4-[diethoxy(methyl)silyl]phenyl}diazen-1-yl)-N,N-dimethylaniline
null
null
null
InChI=1S/C17H13BrCl2FN3/c1-24-16(15(22)9-3-2-4-10(18)7-9)14(17(20)23-24)12-6-5-11(19)8-13(12)21/h2-8,15H,22H2,1H3
AHYHAECZILZLLG-UHFFFAOYSA-N
CN1N=C(Cl)C(=C1C(N)C1=CC(Br)=CC=C1)C1=C(F)C=C(Cl)C=C1
C17H13BrCl2FN3
null
null
1-(3-bromophenyl)-1-[3-chloro-4-(4-chloro-2-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]methanamine
null
null
null
InChI=1S/C23H26ClN7O3/c1-6-16-9-8-10-19(31-23(32)29(5)27-28-31)17(16)13-34-21-11-18(24)20(12-25-21)30-15(4)22(33-7-2)14(3)26-30/h8-12H,6-7,13H2,1-5H3
AHYIEFGNJMYYSK-UHFFFAOYSA-N
CCOC1=C(C)N(N=C1C)C1=C(Cl)C=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)N=C1
C23H26ClN7O3
null
null
1-[2-({[4-chloro-5-(4-ethoxy-3,5-dimethyl-1H-pyrazol-1-yl)pyridin-2-yl]oxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H14F7NO2S2/c1-10(2)27(25,26)16-9-24-8-15(18)13(16)7-14(17)11-3-5-12(6-4-11)28(19,20,21,22)23/h3-10H,1-2H3
AHYIMSITTSMMIQ-UHFFFAOYSA-N
CC(C)[S](=O)(=O)C1=CN=CC(F)=C1C=C(F)C1=CC=C(C=C1)[S](F)(F)(F)(F)F
C16H14F7NO2S2
null
null
3-fluoro-4-{2-fluoro-2-[4-(pentafluoro-λ⁶-sulfanyl)phenyl]ethenyl}-5-(propane-2-sulfonyl)pyridine
null
null
null
InChI=1S/C19H12BrF6N7O2/c1-31-17(34)33(30-29-31)13-4-2-3-12(18(21,22)23)11(13)9-35-16-5-6-32(28-16)15-8-10(20)7-14(27-15)19(24,25)26/h2-8H,9H2,1H3
AHYJHUGLSYMQNS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=CC(Br)=CC(=N2)C(F)(F)F)C(=CC=C1)C(F)(F)F
C19H12BrF6N7O2
null
null
1-{2-[({1-[4-bromo-6-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H37NO3/c1-7-18-33-26-12-8-24(9-13-26)20-32-30-17-16-28(35-22(4)5)19-29(30)23(6)31(32)25-10-14-27(15-11-25)34-21(2)3/h8-17,19,21-22H,7,18,20H2,1-6H3
AHYOBCSJMHCOAD-UHFFFAOYSA-N
CCCOC1=CC=C(CN2C3=CC=C(OC(C)C)C=C3C(C)=C2C2=CC=C(OC(C)C)C=C2)C=C1
C31H37NO3
null
null
3-methyl-5-(propan-2-yloxy)-2-[4-(propan-2-yloxy)phenyl]-1-[(4-propoxyphenyl)methyl]-1H-indole
null
null
null
InChI=1S/C53H34N2OS/c1-3-11-35(12-4-1)37-19-21-38(22-20-37)39-25-29-44(30-26-39)55(43-15-5-2-6-16-43)45-31-27-40(28-32-45)47-34-48-51(50-46-17-9-10-18-49(46)57-52(47)50)54-53(56-48)42-24-23-36-13-7-8-14-41(36)33-42/h1-34H
AHYPQYKVTURHFI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC7=C(C8=C6SC9=CC=CC=C98)N=C(O7)C1=CC2=CC=CC=C2C=C1
C53H34N2OS
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC7=C(C8=C6SC9=CC=CC=C98)N=C(O7)C1=CC2=CC=CC=C2C=C1
N-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
N-(4-{[1,1'-biphenyl]-4-yl}phenyl)-4-[4-(naphthalen-2-yl)-5-oxa-10-thia-3-azatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁶]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-8-yl]-N-phenylaniline
null
null
null
InChI=1S/C20H16F2O3/c1-3-12-8-13(16-9-14(21)5-7-17(16)22)4-6-15(12)19-18(23)10-25-11(2)20(19)24/h3-9,11,24H,1,10H2,2H3
AHYPYJMCJBWQIJ-UHFFFAOYSA-N
CC1OCC(=O)C(=C1O)C1=C(C=C)C=C(C=C1)C1=C(F)C=CC(F)=C1
C20H16F2O3
null
null
4-{3-ethenyl-2',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-hydroxy-6-methyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C32H34N2O6/c1-22-27(38-3)21-29(34-33-22)40-30(31(35)36)32(24-13-7-5-8-14-24,25-15-9-6-10-16-25)19-11-12-23-17-18-26(37-2)28(20-23)39-4/h5-10,13-18,20-21,30H,11-12,19H2,1-4H3,(H,35,36)
AHYQHWHSTMVIIN-UHFFFAOYSA-N
COC1=C(C)N=NC(OC(C(O)=O)C(CCCC2=CC(OC)=C(OC)C=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1
C32H34N2O6
null
null
6-(3,4-dimethoxyphenyl)-2-[(5-methoxy-6-methylpyridazin-3-yl)oxy]-3,3-diphenylhexanoic acid
null
null
null
InChI=1S/C17H16N4O7/c1-2-27-17(22)10-12(5-7-14-4-3-9-28-14)18-19-15-8-6-13(20(23)24)11-16(15)21(25)26/h3-9,11,19H,2,10H2,1H3
AHYUNOQRZDUXRL-UHFFFAOYSA-N
CCOC(=O)CC(C=CC1=CC=CO1)=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C17H16N4O7
null
null
ethyl 3-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-5-(furan-2-yl)pent-4-enoate
null
null
null
InChI=1S/C15H11F4N5S/c1-23(10-2-3-13(22-6-10)25-15(17,18)19)14-11(16)7-21-8-12(14)24-5-4-20-9-24/h2-9H,1H3
AHZAFJMGKVDFKO-UHFFFAOYSA-N
CN(C1=CN=C(SC(F)(F)F)C=C1)C1=C(F)C=NC=C1N1C=CN=C1
C15H11F4N5S
null
null
3-fluoro-5-(1H-imidazol-1-yl)-N-methyl-N-{6-[(trifluoromethyl)sulfanyl]pyridin-3-yl}pyridin-4-amine
null
null
null
InChI=1S/C10H14BrN/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3
AHZBLKSWYOVACN-UHFFFAOYSA-N
CCNCC(C1=CC=CC=C1)Br
C10H14BrN
CCNCC(C1=CC=CC=C1)Br
2-bromo-N-ethyl-2-phenylethanamine
(2-bromo-2-phenylethyl)(ethyl)amine
null
null
null
InChI=1S/C12H20O3/c13-10-6-3-5-9-4-1-2-7-12(9,10)8-11(14)15/h9-10,13H,1-8H2,(H,14,15)/t9?,10-,12-/m0/s1
AHZFGXNGNJGYDP-JEEIBHLZSA-N
[H]C12CCCC[C@@]1(CC(O)=O)[C@@H](O)CCC2
C12H20O3
[H]C12CCCCC1(CC(O)=O)C(O)CCC2
null
2-[(4S,4aS)-4-hydroxy-decahydronaphthalen-4a-yl]acetic acid
null
null
null
InChI=1S/C15H20O6/c1-2-13(18)21-15-12(17)8-11(16)14(15)20-9-19-10-6-4-3-5-7-10/h2,10,14-15H,1,3-9H2
AHZMGACEASTKEY-UHFFFAOYSA-N
C=CC(=O)OC1C(OCOC2CCCCC2)C(=O)CC1=O
C15H20O6
C=CC(=O)OC1C(OCOC2CCCCC2)C(=O)CC1=O
null
2-[(cyclohexyloxy)methoxy]-3,5-dioxocyclopentyl prop-2-enoate
null
null
null
InChI=1S/C25H28FN5O3/c1-5-18(12-13-27)28-24(32)19-14-20(26)21(31-25(33)30(4)23(6-2)29-31)15-22(19)34-16(3)17-10-8-7-9-11-17/h7-11,14-16,18H,5-6,12H2,1-4H3,(H,28,32)/t16-,18?/m0/s1
AHZMPQNJKVYFPQ-ATNAJCNCSA-N
CCC1=NN(C(=O)N1C)C2=C(C=C(C(=C2)O[C@@H](C)C3=CC=CC=C3)C(=O)NC(CC)CC#N)F
C25H28FN5O3
CCC1=NN(C(=O)N1C)C2=C(C=C(C(=C2)OC(C)C3=CC=CC=C3)C(=O)NC(CC)CC#N)F
N-(1-cyanobutan-2-yl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(1S)-1-phenylethoxy]benzamide
N-(1-cyanobutan-2-yl)-4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-5-fluoro-2-[(1S)-1-phenylethoxy]benzamide
null
null
null
InChI=1S/C17H10FNO3/c1-19-12-8-3-2-5-9(12)15-14(16(19)20)10-6-4-7-11(18)13(10)17(21)22-15/h2-8H,1H3
AHZPMZSJBYFAAN-UHFFFAOYSA-N
CN1C(=O)C2=C(OC(=O)C3=C(F)C=CC=C23)C2=CC=CC=C12
C17H10FNO3
null
null
7-fluoro-12-methyl-6H,11H,12H-isochromeno[4,3-c]quinoline-6,11-dione
null
null
null
InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)11-8-9(16)6-7-10(11)12(17)18-5/h6-8H,1-5H3
AHZQWQWFBRYPLC-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)Cl)C(=O)OC
C14H18BClO4
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)Cl)C(=O)OC
methyl 4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
methyl 4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
{"alternativeParents":["CHEMONTID:0003100","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003416","CHEMONTID:0002225","CHEMONTID:0001369","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0001370","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C21H20ClN7O3S/c1-27-21(30)29(26-25-27)16-5-3-4-14(13-6-7-13)15(16)12-32-19-10-11-28(24-19)17-8-9-18(22)23-20(17)33(2)31/h3-5,8-11,13H,6-7,12H2,1-2H3
AHZTVSBKUUCOOA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(N=C(Cl)C=C2)[S](C)=O)C(=CC=C1)C1CC1
C21H20ClN7O3S
null
null
1-[2-({[1-(6-chloro-2-methanesulfinylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-cyclopropylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H8F4N4O2S/c12-6-4-5(11(13,14)15)8(22)16-7(6)19-9(20)17-2-1-3-18(17)10(19)21/h4H,1-3H2,(H,16,22)
AHZZJGLBOHLGSX-UHFFFAOYSA-N
FC1=C(NC(=S)C(=C1)C(F)(F)F)N1C(=O)N2CCCN2C1=O
C11H8F4N4O2S
null
null
2-[3-fluoro-6-sulfanylidene-5-(trifluoromethyl)-1,6-dihydropyridin-2-yl]-hexahydropyrazolo[1,2-a][1,2,4]triazole-1,3-dione
null
null
null
InChI=1S/C30H33Cl2F6N3O5/c1-4-6-7-8-9-10-11-12-13-15-23(43)45-27(18(3)42)46-28(44)39-26-20(14-5-2)25(30(36,37)38)40-41(26)24-21(31)16-19(17-22(24)32)29(33,34)35/h16-17,27H,4,6-13,15H2,1-3H3,(H,39,44)
AIAANZHKYBZYLK-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)OC(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)C(C)=O
C30H33Cl2F6N3O5
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxopropyl dodecanoate
null
null
null
InChI=1S/C9H12N6O3/c10-15-8(17)5-13-7(16)4-14-9(18)6-3-11-1-2-12-6/h1-3H,4-5,10H2,(H,13,16)(H,14,18)(H,15,17)
AIAFJBCESSRHOA-UHFFFAOYSA-N
NNC(=O)CNC(=O)CNC(=O)C1=NC=CN=C1
C9H12N6O3
null
null
N-[(hydrazinecarbonyl)methyl]-2-[(pyrazin-2-yl)formamido]acetamide
null
null
null
InChI=1S/C12H19ClO3/c1-16-12(15)9-5-3-2-4-7-11(14)8-6-10-13/h5,9H,2-4,6-8,10H2,1H3/b9-5+
AIAHHTIVDGEALI-WEVVVXLNSA-N
COC(=O)\C=C\CCCCC(=O)CCCCl
C12H19ClO3
null
null
methyl (2E)-11-chloro-8-oxoundec-2-enoate
null
null
null
InChI=1S/C12H10N4O3S/c1-8-2-4-9(5-3-8)20(18,19)16-11-10(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
AIAJKYKUVZLPNF-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=N2)C(=O)NC=N3
C12H10N4O3S
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=N2)C(=O)NC=N3
1-(4-methylphenyl)sulfonyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
1-(4-methylbenzenesulfonyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
null
null
null
InChI=1S/C18H24N4OS/c1-4-5-6-7-14-8-10-15(11-9-14)19-18(24)20-17(23)16-12-13(2)22(3)21-16/h8-12H,4-7H2,1-3H3,(H2,19,20,23,24)
AIAKAGOGQMBVDP-UHFFFAOYSA-N
CCCCCC1=CC=C(C=C1)NC(=S)NC(=O)C2=NN(C(=C2)C)C
C18H24N4OS
CCCCCC1=CC=C(C=C1)NC(=S)NC(=O)C2=NN(C(=C2)C)C
1,5-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazole-3-carboxamide
3-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(4-pentylphenyl)thiourea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004207","CHEMONTID:0004144","CHEMONTID:0001209","CHEMONTID:0000265","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["N-acyl-phenylthiourea","Pyrazole-5-carboxamide","Azole","Pyrazole","Heteroar...
{"no":1,"jp":2,"ep":1,"ca":1,"us":4}
null
InChI=1S/C19H17N5O3/c1-22-16-11-19(13-7-4-3-5-8-13,23(2)18(22)21-12-20)27-17-14(16)9-6-10-15(17)24(25)26/h3-10,16H,11H2,1-2H3/b21-18-
AIAKYWCLZOGRIR-UZYVYHOESA-N
[H]C12CC(OC3=C(C=CC=C13)[N](=O)=O)(N(C)\C(=N/C#N)N2C)C1=CC=CC=C1
C19H17N5O3
[H]C12CC(OC3=C(C=CC=C13)N(=O)=O)(N(C)C(=NC#N)N2C)C1=CC=CC=C1
null
{[(11Z)-10,12-dimethyl-6-nitro-9-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.0²,⁷]trideca-2,4,6-trien-11-ylidene]amino}formonitrile
null
null
null
InChI=1S/C21H23F2NO2.C9H7Br3N4O/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23;10-9(11,12)4-17-8-3-7(14-5-15-8)16-2-1-13-6-16/h6-11,17H,5,12H2,1-4H3;1-3,5-6H,4H2
AIASSCFJXJRMMM-UHFFFAOYSA-N
BrC(Br)(Br)COC1=CC(=NC=N1)N1C=CN=C1.CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F
C30H30Br3F2N5O3
BrC(Br)(Br)COC1=CC(=NC=N1)N1C=CN=C1.CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F
null
4-(1H-imidazol-1-yl)-6-(2,2,2-tribromoethoxy)pyrimidine; 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
null
null
null
InChI=1S/C37H53FN4O8S/c1-6-49-30(44)22-48-16-10-8-7-9-11-17-50-29-18-25(31-24(2)40-23-51-31)12-13-26(29)20-39-33(45)28-19-27(43)21-42(28)34(46)32(36(3,4)5)41-35(47)37(38)14-15-37/h12-13,18,23,27-28,32,43H,6-11,14-17,19-22H2,1-5H3,(H,39,45)(H,41,47)/t27-,28+,32-/m1/s1
AIAUIWNTVKZHQD-BJUSWJRTSA-N
CCOC(=O)COCCCCCCCOC1=C(C=CC(=C1)C2=C(N=CS2)C)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O
C37H53FN4O8S
CCOC(=O)COCCCCCCCOC1=C(C=CC(=C1)C2=C(N=CS2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O
ethyl 2-[7-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]heptoxy]acetate
ethyl 2-({7-[2-({[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropyl)formamido]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}methyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]heptyl}oxy)acetate
null
null
null
InChI=1S/C16H19F2NO3/c1-3-4-14(19-22-10-21-2)16(7-8-16)15(20)12-6-5-11(17)9-13(12)18/h5-6,9H,3-4,7-8,10H2,1-2H3/b19-14+
AIAUYDJXHFYMPU-XMHGGMMESA-N
CCC\C(=N/OCOC)C1(CC1)C(=O)C1=C(F)C=C(F)C=C1
C16H19F2NO3
CCCC(=NOCOC)C1(CC1)C(=O)C1=C(F)C=C(F)C=C1
null
(E)-{1-[1-(2,4-difluorobenzoyl)cyclopropyl]butylidene}(methoxymethoxy)amine
null
null
null
InChI=1S/C25H30FN7O2/c1-6-10-24-27-23(8-3)28-32(24)21-13-16(4)22(14-19(21)26)35-15-18-17(7-2)11-9-12-20(18)33-25(34)31(5)29-30-33/h9,11-14H,6-8,10,15H2,1-5H3
AIAYFVWYXSBUPT-UHFFFAOYSA-N
CCCC1=NC(CC)=NN1C1=CC(C)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1F
C25H30FN7O2
null
null
1-(3-ethyl-2-{[4-(3-ethyl-5-propyl-1H-1,2,4-triazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null