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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C24H20F7N7O3S/c1-4-42(40,41)19-8-7-17(16-6-5-14(10-33-16)38-13-32-12-34-38)35-21(19)15-11-36(2)20(9-18(15)39)37(3)24(30,31)22(25,26)23(27,28)29/h5-13H,4H2,1-3H3
AZESJMCLPWAKRI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C1=CC=C(C=N1)N1C=NC=N1)C1=CN(C)C(=CC1=O)N(C)C(F)(F)C(F)(F)C(F)(F)F
C24H20F7N7O3S
null
null
3-(ethanesulfonyl)-6'-[(1,1,2,2,3,3,3-heptafluoropropyl)(methyl)amino]-1'-methyl-6-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]-1',4'-dihydro-[2,3'-bipyridin]-4'-one
null
null
null
InChI=1S/C17H15N3O/c1-3-16(21)20-17(15-10-6-7-12(2)19-15)14-9-5-4-8-13(14)11-18-20/h3-11,17H,1H2,2H3
AZEWLHOXAXAUSH-UHFFFAOYSA-N
CC1=NC(=CC=C1)C1N(N=CC2=CC=CC=C12)C(=O)C=C
C17H15N3O
null
null
1-[1-(6-methylpyridin-2-yl)-1,2-dihydrophthalazin-2-yl]prop-2-en-1-one
null
null
null
InChI=1S/C25H28ClFO2S/c1-14(2)13-30-16(4)19-11-23(28)25(24(29)12-19)20-9-17(6-5-15(20)3)18-7-8-21(26)22(27)10-18/h5-10,14,16,19,25H,11-13H2,1-4H3
AZEYFGRUZAINIX-UHFFFAOYSA-N
CC(C)CSC(C)C1CC(=O)C(C(=O)C1)C1=CC(=CC=C1C)C1=CC(F)=C(Cl)C=C1
C25H28ClFO2S
null
null
2-{4'-chloro-3'-fluoro-4-methyl-[1,1'-biphenyl]-3-yl}-5-{1-[(2-methylpropyl)sulfanyl]ethyl}cyclohexane-1,3-dione
null
null
null
InChI=1S/C31H28N4O3S/c1-3-34(25-15-9-5-10-16-25)30-28(33-39(37,38)27-21-19-23(2)20-22-27)31(36)35(26-17-11-6-12-18-26)29(32-30)24-13-7-4-8-14-24/h4-22,33H,3H2,1-2H3
AZFCAVRDTJQEMX-UHFFFAOYSA-N
CCN(C1=CC=CC=C1)C1=C(N[S](=O)(=O)C2=CC=C(C)C=C2)C(=O)N(C2=CC=CC=C2)C(=N1)C1=CC=CC=C1
C31H28N4O3S
null
null
N-{4-[ethyl(phenyl)amino]-6-oxo-1,2-diphenyl-1,6-dihydropyrimidin-5-yl}-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C16H14BrClN2O/c1-9-6-11(7-19-16(9)17)14-12-4-3-5-13(18)15(12)21-8-10(2)20-14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
AZFCPRNFKPYJQC-JTQLQIEISA-N
C[C@H]1COC2=C(Cl)C=CC=C2C(=N1)C1=CN=C(Br)C(C)=C1
C16H14BrClN2O
CC1COC2=C(Cl)C=CC=C2C(=N1)C1=CN=C(Br)C(C)=C1
null
(3S)-5-(6-bromo-5-methylpyridin-3-yl)-9-chloro-3-methyl-2,3-dihydro-1,4-benzoxazepine
null
null
null
InChI=1S/C28H42N2O4/c1-32-24-10-7-21(17-24)18-27(31)29-23-8-5-20(6-9-23)11-14-30-15-12-22(13-16-30)25-3-2-4-26-28(25)34-19-33-26/h2-4,20-24H,5-19H2,1H3,(H,29,31)/t20-,21-,23-,24-/m1/s1
AZFDKPLHCSQHQI-LUGTWXOSSA-N
CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)C3=C4OCOC4=CC=C3)CC2)C1
C28H42N2O4
CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1
null
2-[(1R,3R)-3-methoxycyclopentyl]-N-[(1r,4r)-4-{2-[4-(2H-1,3-benzodioxol-4-yl)piperidin-1-yl]ethyl}cyclohexyl]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0003899","CHEMONTID:0002448","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":1}
null
InChI=1S/C16H18O2/c1-16(2,12-7-6-8-13(17)11-12)14-9-4-5-10-15(14)18-3/h4-11,17H,1-3H3
AZFFDVUGCGDPOH-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(C)(C)C1=CC(O)=CC=C1
C16H18O2
COC1=C(C=CC=C1)C(C)(C)C1=CC(O)=CC=C1
null
3-[2-(2-methoxyphenyl)propan-2-yl]phenol
null
null
null
InChI=1S/C23H24BrFN6O3S/c1-6-16-21(25)22(26-29(16)2)13-10-19(34-5)20(11-15(13)24)35-12-14-17(8-7-9-18(14)33-4)31-23(32)30(3)27-28-31/h7-11H,6,12H2,1-5H3
AZFHEWLIMSGNDY-UHFFFAOYSA-N
CCC1=C(F)C(=NN1C)C1=CC(OC)=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Br
C23H24BrFN6O3S
null
null
1-[2-({[5-bromo-4-(5-ethyl-4-fluoro-1-methyl-1H-pyrazol-3-yl)-2-methoxyphenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H15ClFN7O2/c1-11-3-5-12(6-4-11)26-10-21-17(22-26)29-9-13-14(19)7-8-15(20)16(13)27-18(28)25(2)23-24-27/h3-8,10H,9H2,1-2H3
AZFLWEUORGUQJP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=N2)C2=CC=C(C)C=C2)C(Cl)=CC=C1F
C18H15ClFN7O2
null
null
1-[3-chloro-6-fluoro-2-({[1-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C6H4BBr2F/c8-7(9)5-2-1-3-6(10)4-5/h1-4H
AZFMJVHKBKSHAD-UHFFFAOYSA-N
B(C1=CC(=CC=C1)F)(Br)Br
C6H4BBr2F
B(C1=CC(=CC=C1)F)(Br)Br
dibromo-(3-fluorophenyl)borane
dibromo(3-fluorophenyl)borane
null
null
null
InChI=1S/2C22H22N.C16H29O2.Ir/c2*1-15-11-16(2)13-20(12-15)22-21-14-19(17-5-3-4-6-17)8-7-18(21)9-10-23-22;1-8-15(6,9-2)13(17)12(5)14(18)16(7,10-3)11-4;/h2*7-12,14,17H,3-6H2,1-2H3;8-11H2,1-7H3;/q3*-1;+3/i2*1D3,2D3,3D2,4D2,5D2,6D2,17D;5D3;
AZFNTQKTODNXDU-VWZXZFTFSA-N
[2H]C([2H])([2H])[C-]1C(=[O][Ir+3]234([O]=C1C(C)(CC)CC)[C-]1=C(C=C(C=C1C1=C5C=C(C=CC5=CC=[N]21)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C(C)(CC)CC.[2H]C([2H])([2H])C1=CC(=[C-]3C(=C1)C1=C2C=C(C=CC2=CC=[N]41)C1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]...
C60H73IrN2O2
null
null
null
null
null
null
InChI=1S/C22H18F2N2O/c1-16(26-27-15-20-14-21(23)8-9-22(20)24)19-6-4-17(5-7-19)2-3-18-10-12-25-13-11-18/h2-14H,15H2,1H3/b3-2+,26-16-
AZFOGBQGOOSWPI-YSVMGXGKSA-N
C\C(=N\OCC1=C(F)C=CC(F)=C1)C1=CC=C(\C=C\C2=CC=NC=C2)C=C1
C22H18F2N2O
null
null
(Z)-[(2,5-difluorophenyl)methoxy](1-{4-[(E)-2-(pyridin-4-yl)ethenyl]phenyl}ethylidene)amine
null
null
null
InChI=1S/C21H23F2N5O2S/c1-5-21(22,23)16-11-9-15(10-12-16)19(31-4)24-30-13-17-14(2)7-6-8-18(17)28-20(29)27(3)25-26-28/h6-12H,5,13H2,1-4H3
AZGFZANKCFRTRP-UHFFFAOYSA-N
CCC(F)(F)C1=CC=C(C=C1)C(SC)=NOCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C21H23F2N5O2S
null
null
1-(2-{[({[4-(1,1-difluoropropyl)phenyl](methylsulfanyl)methylidene}amino)oxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H26BrFN2O4/c1-7-27-21(28)19(20(13(4)26-27)31-22(29)30-12(2)3)18-15-9-8-14(24)10-16(15)23(5,6)11-17(18)25/h8-10,12H,7,11H2,1-6H3
AZGGJKZXQVGNGH-UHFFFAOYSA-N
CCN1N=C(C)C(OC(=O)OC(C)C)=C(C1=O)C1=C(F)CC(C)(C)C2=CC(Br)=CC=C12
C23H26BrFN2O4
null
null
5-(6-bromo-2-fluoro-4,4-dimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C14H23N5O.BrH/c1-3-4-5-6-7-8-9-19-10-18(2)11-12(19)16-14(15)17-13(11)20;/h10H,3-9H2,1-2H3,(H2-,15,16,17,20);1H
AZGIHBUBZZJWEB-UHFFFAOYSA-N
[Br-].CCCCCCCCN1C=[N+](C)C2=C1NC(N)=NC2=O
C14H24BrN5O
[Br-].CCCCCCCCN1C=[N+](C)C2=C1NC(N)=NC2=O
null
2-amino-7-methyl-9-octyl-6-oxo-6,9-dihydro-3H-purin-7-ium bromide
null
null
null
InChI=1S/C21H21FN6O2/c1-21(2,10-23)11-24-19(29)12-6-8-13(9-7-12)28-20(30)18-17(27-28)14-4-3-5-15(22)16(14)25-26-18/h3-9,27H,10-11,23H2,1-2H3,(H,24,29)
AZGJPCFNFUSACM-UHFFFAOYSA-N
CC(C)(CN)CNC(=O)C1=CC=C(C=C1)N1NC2=C(N=NC3=C(F)C=CC=C23)C1=O
C21H21FN6O2
null
null
N-(3-amino-2,2-dimethylpropyl)-4-{6-fluoro-3-oxo-1H,2H,3H-pyrazolo[4,3-c]cinnolin-2-yl}benzamide
null
null
null
InChI=1S/C20H40N4O6P2S/c1-5-27-31(25,28-6-2)18-23-12-10-22(17-20-21-9-16-33-20)11-13-24(15-14-23)19-32(26,29-7-3)30-8-4/h9,16H,5-8,10-15,17-19H2,1-4H3
AZGOEAMJJCWQHI-UHFFFAOYSA-N
CCO[P](=O)(CN1CCN(CC2=NC=CS2)CCN(C[P](=O)(OCC)OCC)CC1)OCC
C20H40N4O6P2S
null
null
diethyl ({4-[(diethoxyphosphoryl)methyl]-7-[(1,3-thiazol-2-yl)methyl]-1,4,7-triazonan-1-yl}methyl)phosphonate
null
null
null
InChI=1S/C23H24F3IN2O3S/c1-6-9-14-15(12-10-8-11-13(18(12)33-14)23(24,25)26)16-17(32-21(31)22(3,4)5)19(27)28-29(7-2)20(16)30/h8,10-11H,6-7,9H2,1-5H3
AZGPNXATMTVPIJ-UHFFFAOYSA-N
CCCC1=C(C2=CC=CC(=C2S1)C(F)(F)F)C1=C(OC(=O)C(C)(C)C)C(I)=NN(CC)C1=O
C23H24F3IN2O3S
null
null
1-ethyl-3-iodo-6-oxo-5-[2-propyl-7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H21NO5/c1-11(2)9-16(19(23)24)21-10-15-17(22)8-7-13-12-5-3-4-6-14(12)20(25)26-18(13)15/h3-8,11,16,21-22H,9-10H2,1-2H3,(H,23,24)/t16-/m1/s1
AZGRIGAFRKZOIP-MRXNPFEDSA-N
CC(C)C[C@@H](NCC1=C2OC(=O)C3=CC=CC=C3C2=CC=C1O)C(O)=O
C20H21NO5
CC(C)CC(C(=O)O)NCC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)O
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]-4-methylpentanoic acid
(2R)-2-[({3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid
{"alternativeparents":["CHEMONTID:0001890","CHEMONTID:0000145","CHEMONTID:0003410","CHEMONTID:0003411","CHEMONTID:0004145","CHEMONTID:0000481","CHEMONTID:0004646","CHEMONTID:0003899","CHEMONTID:0004144","CHEMONTID:0004176","CHEMONTID:0000050","CHEMONTID:0001166","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:000222...
null
null
InChI=1S/C22H24O4/c1-21(2,3)26-20(24)22(25,15-14-17-10-6-4-7-11-17)16-19(23)18-12-8-5-9-13-18/h4-15,25H,16H2,1-3H3/b15-14+/t22-/m1/s1
AZGXVRKGFOBVJS-JXVRESAISA-N
CC(C)(C)OC(=O)[C@](O)(CC(=O)C1=CC=CC=C1)\C=C\C1=CC=CC=C1
C22H24O4
null
null
tert-butyl (2S,3E)-2-hydroxy-2-(2-oxo-2-phenylethyl)-4-phenylbut-3-enoate
null
null
null
InChI=1S/C74H116N24O23/c1-36(2)29-47(64(113)89-43(21-14-26-82-72(76)77)61(110)92-46(24-25-54(101)102)60(109)86-39(6)59(108)94-51(33-56(105)106)68(117)96-49(31-42-19-12-9-13-20-42)66(115)97-52(35-99)69(118)87-40(7)71(120)121)88-53(100)34-85-70(119)57(37(3)4)98-63(112)45(23-16-28-84-74(80)81)91-65(114)48(30-41-17-10-8-11...
AZHBTINJHNOPPB-KYNBIYNZSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(O)=O
C74H116N24O23
CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(C)N)C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(C)C(O)=O
null
(4S)-4-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S...
null
null
null
InChI=1S/C21H26ClN3O3S/c22-19-12-18(24-9-8-16(13-23)14-24)6-7-21(19)29(26,27)25-10-11-28-20(15-25)17-4-2-1-3-5-17/h1-7,12,16,20H,8-11,13-15,23H2/t16?,20-/m1/s1
AZHCMDOBBKWHHF-OTOKDRCRSA-N
NCC1CCN(C1)C1=CC(Cl)=C(C=C1)[S](=O)(=O)N1CCO[C@H](C1)C1=CC=CC=C1
C21H26ClN3O3S
null
null
1-[1-(3-chloro-4-{[(2S)-2-phenylmorpholin-4-yl]sulfonyl}phenyl)pyrrolidin-3-yl]methanamine
null
null
null
InChI=1S/C7H10N2O3S/c1-2-8-13(11,12)7-3-5-9(10)6-4-7/h3-6,8H,2H2,1H3
AZHDYJNEZDGFTL-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=CC=[N](=O)C=C1
C7H10N2O3S
null
null
N-ethyl-1-oxo-1λ⁵-pyridine-4-sulfonamide
null
null
null
InChI=1S/C28H42N2O7/c1-7-10-28(4,5)15-21-25(27(32)33)20(19-13-22(34-6)26-23(14-19)35-18-36-26)16-29(21)17-24(31)30(11-8-2)37-12-9-3/h7,10,13-14,20-21,25H,8-9,11-12,15-18H2,1-6H3,(H,32,33)/b10-7+/t20-,21+,25-/m1/s1
AZHHIEHAVXADMQ-DAKWJUPCSA-N
CCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)/C=C/C)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3)OCCC
C28H42N2O7
CCCN(C(=O)CN1CC(C(C1CC(C)(C)C=CC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3)OCCC
(2S,3R,4S)-2-[(E)-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
(2S,3R,4S)-2-[(3E)-2,2-dimethylpent-3-en-1-yl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[propoxy(propyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
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{"us":2}
null
InChI=1S/C24H23N5O2S2/c1-5-16-7-6-8-20(29-24(30)28(3)26-27-29)19(16)13-31-21-10-9-17(11-15(21)2)23-22(32-4)18(12-25)14-33-23/h6-11,14H,5,13H2,1-4H3
AZHHLJJUINYDBQ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=C(SC)C(=CS1)C#N
C24H23N5O2S2
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=C(SC)C(=CS1)C#N
null
5-(4-{[2-ethyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-methylphenyl)-4-(methylsulfanyl)thiophene-3-carbonitrile
null
null
null
InChI=1S/C18H19F3N2S2/c1-11(2)14-10-22-9-12(3)16(14)17(5-7-24-17)13-4-6-23-15(8-13)25-18(19,20)21/h4,6,8-11H,5,7H2,1-3H3
AZHKZOLYWJAXFA-UHFFFAOYSA-N
CC(C)C1=CN=CC(C)=C1C1(CCS1)C1=CC=NC(SC(F)(F)F)=C1
C18H19F3N2S2
null
null
3-methyl-5-(propan-2-yl)-4-(2-{2-[(trifluoromethyl)sulfanyl]pyridin-4-yl}thietan-2-yl)pyridine
null
null
null
InChI=1S/C22H30O8/c1-5-17(23)25-7-15-9-27-21(29-15)11-19(3)13-22(14-20(19,4)12-21)28-10-16(30-22)8-26-18(24)6-2/h5-6,15-16H,1-2,7-14H2,3-4H3
AZHQWVDFQUSVAA-UHFFFAOYSA-N
CC12CC3(CC1(C)CC1(C2)OCC(COC(=O)C=C)O1)OCC(COC(=O)C=C)O3
C22H30O8
null
null
{3'a,6'a-dimethyl-4''-[(prop-2-enoyloxy)methyl]-hexahydrodispiro[1,3-dioxolane-2,5'-pentalene-2',2''-[1,3]dioxolan]-4-yl}methyl prop-2-enoate
null
null
null
InChI=1S/C22H22IN5O3S/c1-4-26-32(30,31)20-9-15(18-7-5-14(2)11-24-18)12-25-21(20)28-13-27(3)19-8-6-16(23)10-17(19)22(28)29/h5-12,26H,4,13H2,1-3H3
AZHUDEIIJLZZFM-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(C)C=N1)N1CN(C)C2=CC=C(I)C=C2C1=O
C22H22IN5O3S
null
null
N-ethyl-6'-(6-iodo-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-5-methyl-[2,3'-bipyridine]-5'-sulfonamide
null
null
null
InChI=1S/C14H14O5/c1-3-17-13(16)8-18-11-5-4-6-12-14(11)10(15)7-9(2)19-12/h4-7H,3,8H2,1-2H3
AZHWEZWCDUVPGR-UHFFFAOYSA-N
CCOC(=O)COC1=CC=CC2=C1C(=O)C=C(O2)C
C14H14O5
CCOC(=O)COC1=CC=CC2=C1C(=O)C=C(O2)C
ethyl 2-(2-methyl-4-oxochromen-5-yl)oxyacetate
ethyl 2-[(2-methyl-4-oxo-4H-chromen-5-yl)oxy]acetate
null
null
null
InChI=1S/C16H11F4N5O4S2/c1-6-22-25-15(30-6)31-12-8(16(18,19)20)4-3-7(11(12)17)13(27)21-14-24-23-9(29-14)5-10(26)28-2/h3-4H,5H2,1-2H3,(H,21,24,27)
AZHZSHRDMTZLPN-UHFFFAOYSA-N
COC(=O)CC1=NN=C(NC(=O)C2=C(F)C(SC3=NN=C(C)S3)=C(C=C2)C(F)(F)F)O1
C16H11F4N5O4S2
null
null
methyl 2-(5-{2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-(trifluoromethyl)benzamido}-1,3,4-oxadiazol-2-yl)acetate
null
null
null
InChI=1S/C19H15F5N4/c1-12-9-26-10-14(28-7-6-25-11-28)16(12)17(3-4-17)13-2-5-27-15(8-13)18(20,21)19(22,23)24/h2,5-11H,3-4H2,1H3
AZIBITVFKYRNMG-UHFFFAOYSA-N
CC1=C(C(=CN=C1)N1C=CN=C1)C1(CC1)C1=CC=NC(=C1)C(F)(F)C(F)(F)F
C19H15F5N4
null
null
3-(1H-imidazol-1-yl)-5-methyl-4-{1-[2-(1,1,2,2,2-pentafluoroethyl)pyridin-4-yl]cyclopropyl}pyridine
null
null
null
InChI=1S/C34H34ClN3O6/c1-20-7-9-22(10-8-20)17-29(31(41)36-25-14-11-23(12-15-25)33(42)44-34(3,4)5)38-30(40)19-28(32(37-38)43-6)27-18-24(35)13-16-26(27)21(2)39/h7-16,18-19,29H,17H2,1-6H3,(H,36,41)
AZIBXRVEJDMBIJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)C(=O)OC(C)(C)C)N3C(=O)C=C(C(=N3)OC)C4=C(C=CC(=C4)Cl)C(=O)C
C34H34ClN3O6
CC1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)C(=O)OC(C)(C)C)N3C(=O)C=C(C(=N3)OC)C4=C(C=CC(=C4)Cl)C(=O)C
tert-butyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-(4-methylphenyl)propanoyl]amino]benzoate
tert-butyl 4-{2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxo-1,6-dihydropyridazin-1-yl]-3-(4-methylphenyl)propanamido}benzoate
null
null
null
InChI=1S/C22H26N8O/c1-13(2)18-11-26-30-20(7-14(3)27-21(18)30)28-15-5-4-6-16(8-15)29-22(31)19-9-17(10-23)24-12-25-19/h7,9,11-13,15-16,28H,4-6,8H2,1-3H3,(H,29,31)/t15-,16+/m1/s1
AZICJTXXAAJVKV-CVEARBPZSA-N
CC(C)C1=C2N=C(C)C=C(N[C@@H]3CCC[C@@H](C3)NC(=O)C3=NC=NC(=C3)C#N)N2N=C1
C22H26N8O
null
null
6-cyano-N-[(1S,3R)-3-{[5-methyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclohexyl]pyrimidine-4-carboxamide
null
null
null
InChI=1S/C16H21N3O7S/c1-9-4-6-10(7-5-9)27(21,22)26-13-12(11(20)8-18-19-17)23-15-14(13)24-16(2,3)25-15/h4-7,11-15,20H,8H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1
AZIDARQMKRADNF-KJWHEZOQSA-N
[H][C@]12O[C@]([H])([C@H](O)CN=[N+]=[N-])[C@@H](O[S](=O)(=O)C3=CC=C(C)C=C3)[C@@]1([H])OC(C)(C)O2
C16H21N3O7S
[H]C12OC([H])(C(O)CN=[N+]=[N-])C(OS(=O)(=O)C3=CC=C(C)C=C3)C1([H])OC(C)(C)O2
null
(3aR,5R,6R,6aR)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C23H25F3N4OS2/c1-11(2)28-14-7-12(8-14)20(31)30-22-19(15-5-6-27-10-18(15)33-22)21-29-16-9-13(23(24,25)26)3-4-17(16)32-21/h3-4,9,11-12,14,27-28H,5-8,10H2,1-2H3,(H,30,31)
AZIDBOICUHKEMY-UHFFFAOYSA-N
CC(C)NC1CC(C1)C(=O)NC1=C(C2=C(CNCC2)S1)C1=NC2=CC(=CC=C2S1)C(F)(F)F
C23H25F3N4OS2
CC(C)NC1CC(C1)C(=O)NC1=C(C2=C(CNCC2)S1)C1=NC2=CC(=CC=C2S1)C(F)(F)F
null
3-[(propan-2-yl)amino]-N-{3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}cyclobutane-1-carboxamide
null
null
null
InChI=1S/C24H28N2OS/c1-3-5-6-7-8-18-27-22-16-14-20(15-17-22)19-10-12-21(13-11-19)24-26-25-23(28-24)9-4-2/h7-8,10-17H,3-6,9,18H2,1-2H3/b8-7+
AZIFAAYYBSEQMD-BQYQJAHWSA-N
CCCC/C=C/COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN=C(S3)CCC
C24H28N2OS
CCCCC=CCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN=C(S3)CCC
2-[4-[4-[(E)-hept-2-enoxy]phenyl]phenyl]-5-propyl-1,3,4-thiadiazole
2-{4'-[(2E)-hept-2-en-1-yloxy]-[1,1'-biphenyl]-4-yl}-5-propyl-1,3,4-thiadiazole
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000041","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"us":1}
null
InChI=1S/C36H44N2O6/c1-22-14-15-28-33(2,17-16-29(40)34(28,3)21-39)26(22)18-23-19-37(4)36(35(23)30(41)20-44-32(35)43)25-12-8-9-13-27(25)38(31(36)42)24-10-6-5-7-11-24/h5-13,23,26,28-30,39-41H,1,14-21H2,2-4H3/t23?,26-,28+,29-,30-,33+,34+,35-,36+/m1/s1
AZIFXSMWKYYQOR-JEXRTZSBSA-N
[H][C@]12CCC(=C)[C@@H](CC3CN(C)[C@@]4(C(=O)N(C5=CC=CC=C45)C4=CC=CC=C4)[C@@]33[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO
C36H44N2O6
CC12CCC(C(C1CCC(=C)C2CC3CN(C4(C35C(COC5=O)O)C6=CC=CC=C6N(C4=O)C7=CC=CC=C7)C)(C)CO)O
null
(3R,3'R,4''S)-4'-{[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4''-hydroxy-1'-methyl-1-phenyl-1,2-dihydrodispiro[indole-3,2'-pyrrolidine-3',3''-oxolane]-2,2''-dione
null
null
null
InChI=1S/C24H17ClF4N6O2S/c25-15-5-3-12(9-14(15)24(27,28)29)31-22(37)32-18-10-13(4-6-16(18)26)30-19-8-7-17-21(34-19)38-23(33-17)35-20(36)11-1-2-11/h3-11H,1-2H2,(H,30,34)(H2,31,32,37)(H,33,35,36)
AZIJNBYQBWWHHA-UHFFFAOYSA-N
FC1=C(NC(=O)NC2=CC(=C(Cl)C=C2)C(F)(F)F)C=C(NC2=CC=C3N=C(NC(=O)C4CC4)SC3=N2)C=C1
C24H17ClF4N6O2S
C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)NC4=CC(=C(C=C4)F)NC(=O)NC5=CC(=C(C=C5)Cl)C(F)(F)F
N-[5-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluoroanilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
N-(5-{[3-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-4-fluorophenyl]amino}-[1,3]thiazolo[5,4-b]pyridin-2-yl)cyclopropanecarboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000284","CHEMONTID:0003282","CHEMONTID:0000283","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002524","CHEMONTID:0003886","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000...
{"jp":1,"us":1}
null
InChI=1S/C20H25OPS/c1-3-5-12-17-18-14-15-23-20(18)22(21,19(17)13-6-4-2)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3
AZILIMODPJRSPH-UHFFFAOYSA-N
CCCCC1=C(P(=O)(C2=C1C=CS2)C3=CC=CC=C3)CCCC
C20H25OPS
CCCCC1=C(P(=O)(C2=C1C=CS2)C3=CC=CC=C3)CCCC
4,5-dibutyl-6-phenylphospholo[2,3-b]thiophene 6-oxide
4,5-dibutyl-6-phenyl-6H-6λ⁵-phospholo[2,3-b]thiophen-6-one
null
null
null
InChI=1S/C17H20N2O5S/c1-22-12-4-6-15-14(10-12)18-8-9-19(15)25(20,21)17-7-5-13(23-2)11-16(17)24-3/h4-7,10-11,18H,8-9H2,1-3H3
AZIPXCWMKHCYOP-UHFFFAOYSA-N
COC1=CC2=C(C=C1)N(CCN2)S(=O)(=O)C3=C(C=C(C=C3)OC)OC
C17H20N2O5S
COC1=CC2=C(C=C1)N(CCN2)S(=O)(=O)C3=C(C=C(C=C3)OC)OC
4-(2,4-dimethoxyphenyl)sulfonyl-7-methoxy-2,3-dihydro-1H-quinoxaline
1-(2,4-dimethoxybenzenesulfonyl)-6-methoxy-1,2,3,4-tetrahydroquinoxaline
null
null
null
InChI=1S/C16H10ClF6N5O4S/c1-3-33(31,32)14-9(24-7-5-4-6(15(18,19)20)26-28(7)14)8-13(30)27(2)10(12(17)25-8)11(29)16(21,22)23/h4-5H,3H2,1-2H3
AZIRROWZOHRLIM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(F)(F)F)C1=NC(Cl)=C(N(C)C1=O)C(=O)C(F)(F)F
C16H10ClF6N5O4S
null
null
5-chloro-3-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-6-(2,2,2-trifluoroacetyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C14H17N3O4/c1-14(2,3)21-13(19)16-9-5-6-11-10(12(18)20-4)7-15-17(11)8-9/h5-8H,1-4H3,(H,16,19)
AZIRVMBXFBACAZ-UHFFFAOYSA-N
COC(=O)C1=C2C=CC(NC(=O)OC(C)(C)C)=CN2N=C1
C14H17N3O4
COC(=O)C1=C2C=CC(NC(=O)OC(C)(C)C)=CN2N=C1
null
methyl 6-{[(tert-butoxy)carbonyl]amino}pyrazolo[1,5-a]pyridine-3-carboxylate
null
null
null
InChI=1S/C15H7Cl2F2NO2S/c16-11-5-10-13(6-12(11)19)20-7-14(15(10)17)23(21,22)9-3-1-8(18)2-4-9/h1-7H
AZIUDCKWINCEHK-UHFFFAOYSA-N
C1=CC(=CC=C1F)S(=O)(=O)C2=C(C3=CC(=C(C=C3N=C2)F)Cl)Cl
C15H7Cl2F2NO2S
C1=CC(=CC=C1F)S(=O)(=O)C2=C(C3=CC(=C(C=C3N=C2)F)Cl)Cl
4,6-dichloro-7-fluoro-3-(4-fluorophenyl)sulfonylquinoline
4,6-dichloro-7-fluoro-3-(4-fluorobenzenesulfonyl)quinoline
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001100","CHEMONTID:0000089","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004008","...
null
null
InChI=1S/3C7H5NO4.Dy.3Na/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3*1-3H,(H,9,10)(H,11,12);;;;/q;;;+3;3*+1/p-6
AZIZEUBHQDVUFP-UHFFFAOYSA-H
[Na+].[Na+].[Na+].[O-]1C(C2=[N]3C(=CC=C2)C(=O)[O-][Dy+3]1312345[O-]C(C6=[N]1C(=CC=C6)C(=O)[O-]2)=O)=O.[O-]3C(C1=[N]4C(=CC=C1)C(=O)[O-]5)=O
C21H9DyN3Na3O12
null
null
null
null
null
null
InChI=1S/C18H27NO6.C6H3N3O7/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-5,14-16,20H,6-11H2,1-3H3;1-2,10H/b12-4-,13-5-;/t14-,15-,16-,19?;/m1./s1
AZJFCJKSJFEZMB-IRHYGTFRSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.[H][C@]12[C@@H](COC(=O)C(\CO)=C/C)CC[N]1(=O)CC[C@H]2OC(=O)C(\C)=C/C
C24H30N4O13
null
null
2,4,6-trinitrophenol; [(1S,7R,7aR)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-oxo-hexahydro-1H-4λ⁵-pyrrolizin-1-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate
null
null
null
InChI=1S/C19H25NO8/c1-5-25-16(22)12-28-15-10-8-9-14(11-15)19(20-13(4)21,17(23)26-6-2)18(24)27-7-3/h8-11H,5-7,12H2,1-4H3,(H,20,21)
AZJLJUNJOVEAQF-UHFFFAOYSA-N
CCOC(=O)COC1=CC=CC(=C1)C(NC(C)=O)(C(=O)OCC)C(=O)OCC
C19H25NO8
CCOC(=O)COC1=CC=CC(=C1)C(C(=O)OCC)(C(=O)OCC)NC(=O)C
diethyl 2-acetamido-2-[3-(2-ethoxy-2-oxoethoxy)phenyl]propanedioate
1,3-diethyl 2-acetamido-2-[3-(2-ethoxy-2-oxoethoxy)phenyl]propanedioate
{"alternativeparents":["CHEMONTID:0000417","CHEMONTID:0001986","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directp...
{"us":3}
null
InChI=1S/C20H21ClN2O3/c1-3-20(4-2,19(25)26)18(24)23-22-17(14-9-6-5-7-10-14)15-11-8-12-16(21)13-15/h5-13H,3-4H2,1-2H3,(H,23,24)(H,25,26)
AZJMSSNQQHWTSG-UHFFFAOYSA-N
CCC(CC)(C(O)=O)C(=O)NN=C(C1=CC=CC=C1)C1=CC(Cl)=CC=C1
C20H21ClN2O3
null
null
2-{N'-[(3-chlorophenyl)(phenyl)methylidene]hydrazinecarbonyl}-2-ethylbutanoic acid
null
null
null
InChI=1S/C16H29N3O11S/c17-19-18-1-2-27-3-4-31-16-13(26)11(24)14(8(6-21)29-16)30-15-12(25)10(23)9(22)7(5-20)28-15/h7-16,20-26H,1-6H2/t7-,8-,9+,10+,11-,12-,13-,14-,15+,16+/m1/s1
AZJMYGKFGWLHLR-DMLIUEKKSA-N
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](SCCOCCN=[N+]=[N-])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
C16H29N3O11S
null
null
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[2-(2-azidoethoxy)ethyl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
null
null
null
InChI=1S/C18H21NO4.C15H15NO3/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-4,13,16,21H,5-9H2,1-2H3;3-8H,9H2,1-2H3,(H,17,18)/t13-,16+,17-,18-;/m1./s1
AZJRDASPZBITDK-AXSHUISBSA-N
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1.[H][C@@]12OC3=C(OC)C=CC4=C3[C@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
C33H36N2O7
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1.[H]C12OC3=C(OC)C=CC4=C3C11CCN(C)C([H])(C4)C1(O)CCC2=O
null
(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one; 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid
null
null
null
InChI=1S/C46H33B3/c1-26-18-27(2)21-32(20-26)30-14-16-38-36(24-30)34-8-5-10-40-44(34)47(38)42-12-7-13-43-46(42)49(40)41-11-6-9-35-37-25-31(15-17-39(37)48(43)45(35)41)33-22-28(3)19-29(4)23-33/h5-25H,1-4H3
AZJTZQSSGFWTTN-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)C1=CC=C2B3C4=C(C=CC=C4B4C5=CC=CC6=C5B(C5=CC=C(C=C65)C5=CC(C)=CC(C)=C5)C5=C4C3=CC=C5)C2=C1
C46H33B3
null
null
9,23-bis(3,5-dimethylphenyl)-1,13,19-triboranonacyclo[16.12.1.1²,⁶.1¹⁹,²⁶.0⁷,¹².0¹⁴,³¹.0²⁰,²⁵.0¹³,³³.0³⁰,³²]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
null
null
null
InChI=1S/C30H36F2N4.4BrH/c31-13-3-17-35-23-9-29(10-24-35)27-5-19-33(20-6-27)15-1-2-16-34-21-7-28(8-22-34)30-11-25-36(26-12-30)18-4-14-32;;;;/h5-12,19-26H,1-4,13-18H2;4*1H/q+4;;;;/p-4
AZJVEDQHELKCFY-UHFFFAOYSA-J
[Br-].[Br-].[Br-].[Br-].FCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCC[N+]2=CC=C(C=C2)C2=CC=[N+](CCCF)C=C2)C=C1
C30H36Br4F2N4
null
null
1'-(3-fluoropropyl)-1-{4-[1'-(3-fluoropropyl)-[4,4'-bipyridine]-1,1'-diium-1-yl]butyl}-[4,4'-bipyridine]-1,1'-diium tetrabromide
null
null
null
InChI=1S/C19H20ClNO3S/c1-14-3-6-17(7-4-14)25(23,24)21-12-15-11-16(20)5-8-18(15)19(2,13-21)9-10-22/h3-8,10-11H,9,12-13H2,1-2H3
AZJZLEFVPUYNBO-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CC2=CC(Cl)=CC=C2C(C)(CC=O)C1
C19H20ClNO3S
CC1=CC=C(C=C1)S(=O)(=O)N1CC2=CC(Cl)=CC=C2C(C)(CC=O)C1
null
2-[7-chloro-4-methyl-2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]acetaldehyde
null
null
null
InChI=1S/C15H9F3O4.C8H19N.K/c16-10-4-2-1-3-8(10)7-5-9(13(18)11(17)6-7)12(14(19)20)15(21)22;1-6-9(7(2)3)8(4)5;/h1-6,12H,(H,19,20)(H,21,22);7-8H,6H2,1-5H3;
AZKCHCKMSJXHBR-UHFFFAOYSA-N
[K].CCN(C(C)C)C(C)C.OC(=O)C(C(O)=O)C1=C(F)C(F)=CC(=C1)C1=C(F)C=CC=C1
C23H28F3KNO4
null
null
2-{2',4,5-trifluoro-[1,1'-biphenyl]-3-yl}propanedioic acid ethylbis(propan-2-yl)amine potassium
null
null
null
InChI=1S/C17H13BrClFN2O4/c1-10(19)5-6-24-17(20)15-12(13(23)9-25-17)3-2-4-14(15)26-16-21-7-11(18)8-22-16/h2-4,7-8H,1,5-6,9H2
AZKDDPYDVBUTNY-UHFFFAOYSA-N
FC1(OCCC(Cl)=C)OCC(=O)C2=CC=CC(OC3=NC=C(Br)C=N3)=C12
C17H13BrClFN2O4
null
null
8-[(5-bromopyrimidin-2-yl)oxy]-1-[(3-chlorobut-3-en-1-yl)oxy]-1-fluoro-3,4-dihydro-1H-2-benzopyran-4-one
null
null
null
InChI=1S/C17H17F5N2O2/c1-3-12-14(10-4-5-10)15(26-13(25)6-7-23)11(9(2)24-12)8-16(18,19)17(20,21)22/h10H,3-6,8H2,1-2H3
AZKGOLQQMRJUGA-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OC(=O)CC#N)=C(CC(F)(F)C(F)(F)F)C(C)=N1
C17H17F5N2O2
CCC1=C(C2CC2)C(OC(=O)CC#N)=C(CC(F)(F)C(F)(F)F)C(C)=N1
null
3-cyclopropyl-2-ethyl-6-methyl-5-(2,2,3,3,3-pentafluoropropyl)pyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C23H27N7O4/c1-6-18-22(33-7-2)15(3)29(25-18)16-11-12-21(24-13-16)34-14-17-19(9-8-10-20(17)32-5)30-23(31)28(4)26-27-30/h8-13H,6-7,14H2,1-5H3
AZKMZUIYVYZBKK-UHFFFAOYSA-N
CCOC1=C(C)N(N=C1CC)C1=CC=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)N=C1
C23H27N7O4
null
null
1-[2-({[5-(4-ethoxy-3-ethyl-5-methyl-1H-pyrazol-1-yl)pyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H23BrN4O3.C18H35NO2/c1-17(2,3)18(24,10-23-12-20-11-21-23)16-8-15(26-22-16)9-25-14-6-4-13(19)5-7-14;1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h4-7,11-12,15,24H,8-10H2,1-3H3;15-16H,6-14H2,1-5H3
AZKVQQHAUGFCBE-UHFFFAOYSA-N
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1.CC(C)(C)C(O)(CN1C=NC=N1)C1=NOC(COC2=CC=C(Br)C=C2)C1
C36H58BrN5O5
null
null
({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine; 2-{5-[(4-bromophenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
null
null
null
InChI=1S/C27H28N2O6.C15H18N4O7S/c30-22-17-6-7-18(14-17)23(31)21(22)24(32)20-15-28-25(16-4-2-1-3-5-16)29(26(20)33)19-8-10-27(11-9-19)34-12-13-35-27;1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h1-5,15,17-19,30H,6-14H2;5-8H,4,9H2,1-3H3,(H,17,21)
AZKVVCNYTIIDBX-UHFFFAOYSA-N
CCCOC1=NN(C(=O)N[S](=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C.OC1=C(C(=O)C2=CN=C(N(C3CCC4(CC3)OCCO4)C2=O)C2=CC=CC=C2)C(=O)C2CCC1C2
C42H46N6O13S
null
null
3-{1,4-dioxaspiro[4.5]decan-8-yl}-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-phenyl-3,4-dihydropyrimidin-4-one; methyl 2-{[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)amino]sulfonyl}benzoate
null
null
null
InChI=1S/C20H22N2O6/c1-26-15-4-2-13(3-5-15)17-21-12-16(19(24)25)18(23)22(17)14-6-8-20(9-7-14)27-10-11-28-20/h2-5,12,14H,6-11H2,1H3,(H,24,25)
AZKXSQBWUYJWEJ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=NC=C(C(O)=O)C(=O)N1C1CCC2(CC1)OCCO2
C20H22N2O6
null
null
1-{1,4-dioxaspiro[4.5]decan-8-yl}-2-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C26H31N3O4S/c1-4-23-24(20(3)28-34(30,31)25-11-6-5-8-19(25)2)12-13-27-26(23)33-22-10-7-9-21(18-22)29-14-16-32-17-15-29/h5-13,18,20,28H,4,14-17H2,1-3H3
AZLBAUUATPQUSN-UHFFFAOYSA-N
CCC1=C(C=CN=C1OC2=CC=CC(=C2)N3CCOCC3)C(C)NS(=O)(=O)C4=CC=CC=C4C
C26H31N3O4S
CCC1=C(C=CN=C1OC2=CC=CC(=C2)N3CCOCC3)C(C)NS(=O)(=O)C4=CC=CC=C4C
N-[1-[3-ethyl-2-(3-morpholin-4-ylphenoxy)-4-pyridinyl]ethyl]-2-methylbenzenesulfonamide
N-(1-{3-ethyl-2-[3-(morpholin-4-yl)phenoxy]pyridin-4-yl}ethyl)-2-methylbenzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0001091","CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:000...
{"us":2}
null
InChI=1S/C18H21ClN2O5.Na/c1-18(2,11-3-5-12(19)6-4-11)10-21-8-7-13(22)15(17(21)26)16(25)20-9-14(23)24;/h3-6,22H,7-10H2,1-2H3,(H,20,25)(H,23,24);
AZLHWYWTKQGGBF-UHFFFAOYSA-N
[Na].CC(C)(CN1CCC(O)=C(C(=O)NCC(O)=O)C1=O)C1=CC=C(Cl)C=C1
C18H21ClN2NaO5
null
null
2-({1-[2-(4-chlorophenyl)-2-methylpropyl]-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl}formamido)acetic acid sodium
null
null
null
InChI=1S/C25H27F2NO5/c1-2-32-24(31)28-20(23(30)33-17-19-11-7-4-8-12-19)14-15-21(28)25(26,27)22(29)16-13-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3/t20-,21+/m0/s1
AZLIJKFOPSRTQM-LEWJYISDSA-N
CCOC(=O)N1[C@@H](CC[C@@H]1C(F)(F)C(=O)CCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
C25H27F2NO5
CCOC(=O)N1C(CCC1C(F)(F)C(=O)CCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
null
2-benzyl 1-ethyl (2S,5R)-5-(1,1-difluoro-2-oxo-4-phenylbutyl)pyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C42H69N3O5Si.2C3H7O.Ti/c1-13-48-51(49-14-2,50-15-3)22-18-21-43-27-30-23-31(38(46)34(24-30)41(7,8)9)28-44-36-19-16-17-20-37(36)45-29-32-25-33(40(4,5)6)26-35(39(32)47)42(10,11)12;2*1-3(2)4;/h23-26,28-29,36-37,43,46-47H,13-22,27H2,1-12H3;2*3H,1-2H3;/q;2*-1;+4/p-2/t36-,37-;;;/m1.../s1
AZLJYQJENJRWBY-CQTXOKSASA-L
[H][C@@]12CCCC[C@@]1([H])[N]1=CC3=CC(=CC(=C3[O-][Ti+4]11([O-]C(C)C)([O-]C(C)C)[O-]C3=C(C=C(CNCCC[Si](OCC)(OCC)OCC)C=C3C=[N]21)C(C)(C)C)C(C)(C)C)C(C)(C)C |wU:1.0,wD:6.7,c:13,15,49,t:9,11,30,32,52,(5.18,1.57,;5.18,3.11,;2.59,1.6,;,3.11,;,6.13,;2.59,7.64,;5.18,6.13,;5.18,7.67,;7.78,7.64,;7.78,10.66,;10.37,12.18,;10.37,15....
C48H81N3O7SiTi
null
null
null
null
null
null
InChI=1S/C16H8ClF6N3O5S/c1-7-5-24-6-9(17)12(7)26-14(27)30-13(25-26)8-2-3-10(18)11(4-8)31-32(28,29)16(22,23)15(19,20)21/h2-6H,1H3
AZLKXABXJBDXTB-UHFFFAOYSA-N
CC1=CN=CC(Cl)=C1N1N=C(OC1=O)C1=CC(O[S](=O)(=O)C(F)(F)C(F)(F)F)=C(F)C=C1
C16H8ClF6N3O5S
null
null
5-[4-(3-chloro-5-methylpyridin-4-yl)-5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl 1,1,2,2,2-pentafluoroethane-1-sulfonate
null
null
null
InChI=1S/C14H16ClN/c1-3-10(2)4-5-11-9-16-14-8-12(15)6-7-13(11)14/h3,6-9,16H,4-5H2,1-2H3/b10-3-
AZLLQZRTSRMTFI-KMKOMSMNSA-N
C\C=C(\C)CCC1=CNC2=CC(Cl)=CC=C12
C14H16ClN
null
null
6-chloro-3-[(3Z)-3-methylpent-3-en-1-yl]-1H-indole
null
null
null
InChI=1S/C13H8Cl2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-6,20H,(H,17,18,19)
AZLPTVNIEKCKBY-UHFFFAOYSA-N
C1=CC2=NNN=C2C=C1N=CC3=C(C(=CC(=C3)Cl)Cl)O
C13H8Cl2N4O
C1=CC2=NNN=C2C=C1N=CC3=C(C(=CC(=C3)Cl)Cl)O
2-(2H-benzotriazol-5-yliminomethyl)-4,6-dichlorophenol
2-{[(1H-1,2,3-benzotriazol-6-yl)imino]methyl}-4,6-dichlorophenol
null
{"br":1,"ca":1,"ep":5,"jp":3,"no":1,"us":4,"wo":6}
null
InChI=1S/C15H11BrClN5O/c1-8-3-19-13(12-11(16)6-18-7-22-12)14(9(8)2)23-15-20-4-10(17)5-21-15/h3-7H,1-2H3
AZLVITAPUFXTCT-UHFFFAOYSA-N
CC1=C(C)C(OC2=NC=C(Cl)C=N2)=C(N=C1)C1=NC=NC=C1Br
C15H11BrClN5O
null
null
5-bromo-4-{3-[(5-chloropyrimidin-2-yl)oxy]-4,5-dimethylpyridin-2-yl}pyrimidine
null
null
null
InChI=1S/C16H11BrF3N3O3S/c1-9(10-2-4-11(5-3-10)27(24,25)16(18,19)20)14-12(6-21-7-13(14)17)15-23-22-8-26-15/h2-9H,1H3
AZLZKFKRLHMPOD-UHFFFAOYSA-N
CC(C1=CC=C(C=C1)[S](=O)(=O)C(F)(F)F)C1=C(Br)C=NC=C1C1=NN=CO1
C16H11BrF3N3O3S
null
null
3-bromo-5-(1,3,4-oxadiazol-2-yl)-4-[1-(4-trifluoromethanesulfonylphenyl)ethyl]pyridine
null
null
null
InChI=1S/C21H22F2N10O11P2/c1-6-7-2-40-45(36,37)44-15-9(22)8(42-20(15)33-16-12(30-31-33)18(34)26-4-25-16)3-41-46(38,39)43-14(7)10(23)13(6)32-5-27-11-17(32)28-21(24)29-19(11)35/h4-5,7-10,13-15,20H,1-3H2,(H,36,37)(H,38,39)(H,25,26,34)(H3,24,28,29,35)/t7-,8?,9+,10?,13+,14+,15+,20+/m0/s1
AZMBSCHSRXOWAG-ASGFWGLLSA-N
[H]C12CO[P](O)(=O)O[C@@]3([H])C(F)[C@H](N4C=NC5=C4NC(N)=NC5=O)C(=C)[C@]3([H])CO[P](O)(=O)O[C@]([H])([C@@H]1F)[C@@H](O2)N1N=NC2=C1NC=NC2=O
C21H22F2N10O11P2
[H]C12COP(O)(=O)OC3([H])C(F)C(N4C=NC5=C4NC(N)=NC5=O)C(=C)C3([H])COP(O)(=O)OC([H])(C1F)C(O2)N1N=NC2=C1NC=NC2=O
null
(1S,6R,8R,10R,17R,18R)-8-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-9,18-difluoro-3,12-dihydroxy-7-methylidene-17-{7-oxo-3H,4H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-2,4,11,13,16-pentaoxa-3λ⁵,12λ⁵-diphosphatricyclo[13.2.1.0⁶,¹⁰]octadecane-3,12-dione
null
null
null
InChI=1S/C15H16O4/c16-13(11-7-3-1-4-8-11)14(17)15(18)19-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
AZMLQCCQWWQBML-UHFFFAOYSA-N
O=C(OC1=CC=CC=C1)C(=O)C(=O)C1CCCCC1
C15H16O4
null
null
phenyl 3-cyclohexyl-2,3-dioxopropanoate
null
null
null
InChI=1S/C33H46N4O7.ClH/c1-10-25-26(12-11-13-27(25)42-8)29(39)36(37(33(4,5)6)28(38)24-19-21(2)18-22(3)20-24)31(30(40)35(7)43-9)44-32(41)23-14-16-34-17-15-23;/h11-13,18-20,23,31,34H,10,14-17H2,1-9H3;1H
AZMMSFRKDYVCIU-UHFFFAOYSA-N
Cl.CCC1=C(C=CC=C1OC)C(=O)N(C(OC(=O)C1CCNCC1)C(=O)N(C)OC)N(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C
C33H47ClN4O7
null
null
[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(2-ethyl-3-methoxybenzoyl)formohydrazido][methoxy(methyl)carbamoyl]methyl piperidine-4-carboxylate hydrochloride
null
null
null
InChI=1S/C23H19BrF3IN4O3/c1-12(2)14-5-4-6-18(32-22(33)31(3)29-30-32)15(14)11-34-19-8-7-13(9-17(19)24)20-10-16(21(28)35-20)23(25,26)27/h4-10,12H,11H2,1-3H3
AZMPHSPYXXTHMV-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1=CC(=C(I)O1)C(F)(F)F
C23H19BrF3IN4O3
null
null
1-[2-({2-bromo-4-[5-iodo-4-(trifluoromethyl)furan-2-yl]phenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/Xe2/c1-2/q+3
AZMQYVOFXBPTQS-UHFFFAOYSA-N
[Xe][Xe+3]
Xe2
null
null
dixenon-1,1,1-tris(ylium)
null
null
null
InChI=1S/C33H28Cl2F3N3O7/c1-17-11-28(44)26(16-25(17)39-21-14-23(34)30(24(35)15-21)48-32(47)33(36,37)38)41-31(46)19-6-4-7-20(12-19)40-29(45)8-3-2-5-18-13-22(42)9-10-27(18)43/h4,6-7,9-16,39,42-44H,2-3,5,8H2,1H3,(H,40,45)(H,41,46)
AZMTXZGGHHQAIY-UHFFFAOYSA-N
CC1=CC(O)=C(NC(=O)C2=CC(NC(=O)CCCCC3=C(O)C=CC(O)=C3)=CC=C2)C=C1NC1=CC(Cl)=C(OC(=O)C(F)(F)F)C(Cl)=C1
C33H28Cl2F3N3O7
CC1=CC(O)=C(NC(=O)C2=CC(NC(=O)CCCCC3=C(O)C=CC(O)=C3)=CC=C2)C=C1NC1=CC(Cl)=C(OC(=O)C(F)(F)F)C(Cl)=C1
null
2,6-dichloro-4-[(5-{3-[5-(2,5-dihydroxyphenyl)pentanamido]benzamido}-4-hydroxy-2-methylphenyl)amino]phenyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C17H14Cl3F3N4O/c1-3-10(11-4-7-8(18)5-9(19)13(20)14(7)28-11)26-16-25-6(2)12(15(24)27-16)17(21,22)23/h4-5,10H,3H2,1-2H3,(H3,24,25,26,27)
AZMUGRVEZRVJBZ-UHFFFAOYSA-N
CCC(NC1=NC(N)=C(C(C)=N1)C(F)(F)F)C1=CC2=C(Cl)C=C(Cl)C(Cl)=C2O1
C17H14Cl3F3N4O
null
null
6-methyl-N2-[1-(4,6,7-trichloro-1-benzofuran-2-yl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C19H20N8O2S2/c1-13-6-4-7-16(27-19(28)26(2)24-25-27)14(13)11-29-18(31-9-5-8-20)23-15-10-21-12-22-17(15)30-3/h4,6-7,10,12H,5,9,11H2,1-3H3
AZMUSUAIJAOAPA-UHFFFAOYSA-N
CSC1=NC=NC=C1N=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)SCCC#N
C19H20N8O2S2
null
null
3-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}({[4-(methylsulfanyl)pyrimidin-5-yl]imino})methyl)sulfanyl]propanenitrile
null
null
null
InChI=1S/C21H12ClF5N6O/c22-14-9-17(33-10-16(19(23)24)29-32-33)30-31-18(14)12-6-2-4-8-15(12)28-20(34)11-5-1-3-7-13(11)21(25,26)27/h1-10,19H,(H,28,34)
AZNBCCCHTOGTAV-UHFFFAOYSA-N
FC(F)C1=CN(N=N1)C1=CC(Cl)=C(N=N1)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C21H12ClF5N6O
null
null
N-(2-{4-chloro-6-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]pyridazin-3-yl}phenyl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C27H20F6N6O3S/c1-3-38-14-18(24(40)37-23(38)15-5-7-20(35-12-15)27(31,32)33)22-25(43(41,42)4-2)39-13-16(6-8-21(39)36-22)19-11-17(9-10-34-19)26(28,29)30/h5-14H,3-4H2,1-2H3
AZNBSQMDMABZLL-UHFFFAOYSA-N
CCN1C=C(C2=C(N3C=C(C=CC3=N2)C2=CC(=CC=N2)C(F)(F)F)[S](=O)(=O)CC)C(=O)N=C1C1=CN=C(C=C1)C(F)(F)F
C27H20F6N6O3S
null
null
5-[3-(ethanesulfonyl)-6-[4-(trifluoromethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-ethyl-2-[6-(trifluoromethyl)pyridin-3-yl]-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C27H27FN2O5/c1-15(2)24-23(16-3-5-17(28)6-4-16)20-8-7-18(31)11-21(20)25(29-24)35-19-12-27(13-19)9-10-30(26(27)34)14-22(32)33/h3-8,11,15,19,31H,9-10,12-14H2,1-2H3,(H,32,33)/t19-,27+
AZNCSONSFDGULN-JKCYLYBBSA-N
CC(C)C1=C(C2=CC=C(F)C=C2)C2=C(C=C(O)C=C2)C(O[C@H]2C[C@@]3(C2)CCN(CC(O)=O)C3=O)=N1
C27H27FN2O5
null
null
2-[(2r,4s)-2-{[4-(4-fluorophenyl)-7-hydroxy-3-(propan-2-yl)isoquinolin-1-yl]oxy}-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid
null
null
null
InChI=1S/C16H12ClN3O3/c1-9-10-5-6-21-15(10)20-16(19-9)23-12-4-2-3-11(17)14(12)13-7-18-8-22-13/h2-4,7-8H,5-6H2,1H3
AZNDJUWKFULZPA-UHFFFAOYSA-N
CC1=C2CCOC2=NC(OC2=C(C3=CN=CO3)C(Cl)=CC=C2)=N1
C16H12ClN3O3
null
null
5-[2-chloro-6-({4-methyl-5H,6H-furo[2,3-d]pyrimidin-2-yl}oxy)phenyl]-1,3-oxazole
null
null
null
InChI=1S/C52H98N8O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-59-47-49(53-55-59)37-45-63-51(61)35-43-58(40-34-33-39-57(3)4)44-36-52(62)64-46-38-50-48-60(56-54-50)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-48H,5-46H2,1-4H3
AZNIELGZUBKDGH-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCN1C=C(CCOC(=O)CCN(CCCCN(C)C)CCC(=O)OCCC2=CN(CCCCCCCCCCCCCCCC)N=N2)N=N1
C52H98N8O4
CCCCCCCCCCCCCCCCN1C=C(CCOC(=O)CCN(CCCCN(C)C)CCC(=O)OCCC2=CN(CCCCCCCCCCCCCCCC)N=N2)N=N1
null
2-(1-hexadecyl-1H-1,2,3-triazol-4-yl)ethyl 3-{[4-(dimethylamino)butyl]({3-[2-(1-hexadecyl-1H-1,2,3-triazol-4-yl)ethoxy]-3-oxopropyl})amino}propanoate
null
null
null
InChI=1S/C21H36BrFN4O2SSi/c1-7-31(8-2,9-3)16-13-17(22)27-19(18(16)23)21(6,25)15-30(29,20(4,5)14-24)26-11-10-12-28/h13,28H,7-12,15,25H2,1-6H3/t21-,30+/m0/s1
AZNIFWZKZMNTOJ-URAOTHONSA-N
CC[Si](CC)(CC)C1=CC(=NC(=C1F)[C@](C)(C[S@@](=NCCCO)(=O)C(C)(C)C#N)N)Br
C21H36BrFN4O2SSi
CC[Si](CC)(CC)C1=CC(=NC(=C1F)C(C)(CS(=NCCCO)(=O)C(C)(C)C#N)N)Br
2-[S-[(2R)-2-amino-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)propyl]-N-(3-hydroxypropyl)sulfonimidoyl]-2-methylpropanenitrile
2-[(R)-[(2R)-2-amino-2-[6-bromo-3-fluoro-4-(triethylsilyl)pyridin-2-yl]propyl][(3-hydroxypropyl)imino]oxo-λ⁶-sulfanyl]-2-methylpropanenitrile
null
null
null
InChI=1S/C21H19F2N7O2/c1-11-16(19(23)29(3)27-11)21(31)25-14-8-6-5-7-13(14)20-24-12(2)17(18(22)26-20)30-10-9-15(28-30)32-4/h5-10H,1-4H3,(H,25,31)
AZNJHFZKOVTDDL-UHFFFAOYSA-N
COC1=NN(C=C1)C1=C(F)N=C(N=C1C)C1=C(NC(=O)C2=C(F)N(C)N=C2C)C=CC=C1
C21H19F2N7O2
null
null
5-fluoro-N-{2-[4-fluoro-5-(3-methoxy-1H-pyrazol-1-yl)-6-methylpyrimidin-2-yl]phenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H21ClN2O3S/c1-19(2)16-12-15(8-9-17(16)22(3)18(19)23)21-26(24,25)11-10-13-4-6-14(20)7-5-13/h4-9,12,21H,10-11H2,1-3H3
AZNLYMRLFAQSDI-UHFFFAOYSA-N
CN1C(=O)C(C)(C)C2=CC(N[S](=O)(=O)CCC3=CC=C(Cl)C=C3)=CC=C12
C19H21ClN2O3S
null
null
2-(4-chlorophenyl)-N-(1,3,3-trimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)ethane-1-sulfonamide
null
null
null
InChI=1S/C18H12ClF5N2/c1-2-26-16(10-3-5-11(20)6-4-10)15(17(19)25-26)13-8-7-12(21)9-14(13)18(22,23)24/h3-9H,2H2,1H3
AZNOERAWSJFBCV-UHFFFAOYSA-N
CCN1N=C(Cl)C(=C1C1=CC=C(F)C=C1)C1=C(C=C(F)C=C1)C(F)(F)F
C18H12ClF5N2
null
null
3-chloro-1-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C18H20BrN5O2S/c1-10(21-17(25)16-11(2)22-12(3)27-16)9-13-5-6-14(18(23-13)26-4)24-15(19)7-8-20-24/h5-8,10H,9H2,1-4H3,(H,21,25)
AZNRUJMTWKBYOV-UHFFFAOYSA-N
COC1=C(C=CC(CC(C)NC(=O)C2=C(C)N=C(C)S2)=N1)N1N=CC=C1Br
C18H20BrN5O2S
null
null
N-{1-[5-(5-bromo-1H-pyrazol-1-yl)-6-methoxypyridin-2-yl]propan-2-yl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C51H75N5O6S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-53-48(57)45(55-50(58)61-35-44-42-28-22-20-26-40(42)41-27-21-23-29-43(41)44)30-25-34-54-49(52)56-63(59,60)47-37(3)36(2)46-39(38(47)4)31-32-51(5,6)62-46/h20-23,26-29,44-45H,7-19,24-25,30-35H2,1-6H3,(H,53,57)(H,55,58)(H3,52,54,56)/t45-/m0/s1
AZNRXFOXGXRQLT-GWHBCOKCSA-N
CCCCCCCCCCCCCCCCNC(=O)[C@H](CCCNC(=N)N[S](=O)(=O)C1=C(C)C(C)=C2OC(C)(C)CCC2=C1C)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12
C51H75N5O6S
null
null
(9H-fluoren-9-yl)methyl N-[(1S)-1-(hexadecylcarbamoyl)-4-{N'-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}butyl]carbamate
null
null
null
InChI=1S/C28H30N2O5/c1-33-28(32)25-6-2-3-7-26(25)30-27(31)17-20-8-10-23(11-9-20)35-24-14-12-22(13-15-24)34-19-21-5-4-16-29-18-21/h2-3,6-15,21,29H,4-5,16-19H2,1H3,(H,30,31)
AZNULHHQXMAHFA-UHFFFAOYSA-N
COC(=O)C1=C(NC(=O)CC2=CC=C(OC3=CC=C(OCC4CCCNC4)C=C3)C=C2)C=CC=C1
C28H30N2O5
COC(=O)C1=CC=CC=C1NC(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)OCC4CCCNC4
methyl 2-[[2-[4-[4-(piperidin-3-ylmethoxy)phenoxy]phenyl]acetyl]amino]benzoate
methyl 2-[2-(4-{4-[(piperidin-3-yl)methoxy]phenoxy}phenyl)acetamido]benzoate
{"alternativeParents":["CHEMONTID:0004361","CHEMONTID:0002463","CHEMONTID:0001350","CHEMONTID:0002363","CHEMONTID:0000285","CHEMONTID:0000321","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0000347","CHEMONTID:000166...
{"cn":2,"ep":3,"us":2}
null
InChI=1S/C38H64N12O15/c1-18(31(57)43-17-28(54)46-22(11-14-29(55)56)35(61)48-24(38(64)65)7-4-5-15-39)44-34(60)23(10-13-27(42)53)47-32(58)19(2)45-36(62)25-8-6-16-50(25)37(63)30(20(3)51)49-33(59)21(40)9-12-26(41)52/h18-25,30,51H,4-17,39-40H2,1-3H3,(H2,41,52)(H2,42,53)(H,43,57)(H,44,60)(H,45,62)(H,46,54)(H,47,58)(H,48,61)(...
AZNWNUZOPIFETC-PINNMXAWSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C38H64N12O15
null
null
(2S)-6-amino-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}propanamido]-4-carbamoylbutanamido]propanamido]acetamido}-4-carboxybutanamido]hexanoic acid
null
null
null
InChI=1S/C18H18F7N3O4S/c1-3-5-28-12(32-9-17(21,22)16(19)20)8-27-14(15(28)29)13-11(33(30,31)4-2)6-10(7-26-13)18(23,24)25/h6-8,16H,3-5,9H2,1-2H3
AZOAKINHVYAXJI-UHFFFAOYSA-N
CCCN1C(OCC(F)(F)C(F)F)=CN=C(C1=O)C1=C(C=C(C=N1)C(F)(F)F)[S](=O)(=O)CC
C18H18F7N3O4S
null
null
3-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-1-propyl-6-(2,2,3,3-tetrafluoropropoxy)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C15H8F6N2O4S2/c1-11-5(3-7(28-11)22(24)25)9-10(14(18,19)15(20,21)13(9,16)17)6-4-8(23(26)27)29-12(6,11)2/h3-4H,1-2H3
AZODLENIMGOKBB-UHFFFAOYSA-N
CC12SC(=CC1=C1C(=C3C=C(SC23C)[N](=O)=O)C(F)(F)C(F)(F)C1(F)F)[N](=O)=O
C15H8F6N2O4S2
CC12SC(=CC1=C1C(=C3C=C(SC23C)N(=O)=O)C(F)(F)C(F)(F)C1(F)F)N(=O)=O
null
8,8,9,9,10,10-hexafluoro-1,2-dimethyl-4,14-dinitro-3,15-dithiatetracyclo[10.3.0.0²,⁶.0⁷,¹¹]pentadeca-4,6,11,13-tetraene
null
null
null
InChI=1S/C19H24N4O4S.2ClH/c24-19-22-17-12-13-11-14(3-4-16(13)21-18(17)23-19)27-9-1-2-10-28(25,26)15-5-7-20-8-6-15;;/h3-4,11-12,15,20H,1-2,5-10H2,(H2,21,22,23,24);2*1H
AZOGDDBUAWJDGQ-UHFFFAOYSA-N
O=C1NC2=CC3=CC(OCCCC[S](=O)(=O)C4CCNCC4)=CC=C3NC2=N1.Cl.Cl
C19H26Cl2N4O4S
null
null
7-[4-(piperidine-4-sulfonyl)butoxy]-1H,2H,4H-imidazo[4,5-b]quinolin-2-one dihydrochloride
null
null
null
InChI=1S/C21H23N3O4S/c1-14-7-8-15(13-23-14)9-10-16-11-12-22-20(25)19(16)21(26)24-17-5-3-4-6-18(17)29(2,27)28/h3-10,13,16,19H,11-12H2,1-2H3,(H,22,25)(H,24,26)/b10-9+
AZOIVJSUCHHMDX-MDZDMXLPSA-N
CC1=NC=C(\C=C\C2CCNC(=O)C2C(=O)NC2=C(C=CC=C2)[S](C)(=O)=O)C=C1
C21H23N3O4S
null
null
N-(2-methanesulfonylphenyl)-4-[(E)-2-(6-methylpyridin-3-yl)ethenyl]-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C25H17N3O/c29-25-24-21(16-27(25)22-12-6-7-15-26-22)28-19-11-5-4-8-17(19)13-14-20(28)23(24)18-9-2-1-3-10-18/h1-15H,16H2
AZOJCVPAXSWHIG-UHFFFAOYSA-N
O=C1N(CC2=C1C(=C1C=CC3=CC=CC=C3N21)C1=CC=CC=C1)C1=CC=CC=N1
C25H17N3O
O=C1N(CC2=C1C(=C1C=CC3=CC=CC=C3N21)C1=CC=CC=C1)C1=CC=CC=N1
null
11-phenyl-14-(pyridin-2-yl)-1,14-diazatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6,8,10,12(16)-hexaen-13-one
null
null
null
InChI=1S/C28H38NOSi.2Cl.Ti/c1-7-31(8-2,26-18-20(3)17-23(27(26)30)28(4,5)6)25-19-24(29-15-11-12-16-29)21-13-9-10-14-22(21)25;;;/h9-10,13-14,17-19,30H,7-8,11-12,15-16H2,1-6H3;;;/q3*-1;+4/p-1
AZOMGCOYZUJOOQ-UHFFFAOYSA-M
[Ti+4]12345([C]67=CC=CC=[C]16[C-]2([Si](CC)(CC)C1=CC(C)=CC(=C1[O-]3)C(C)(C)C)[CH]4=[C]57N1CCCC1)([Cl-])[Cl-] |c:3,19,21,t:16,(8.1,8.3,;6.31,13.17,;7.04,14.51,;6.25,15.82,;4.71,15.8,;3.98,14.44,;4.77,13.13,;5.5,10.03,;2.45,5.94,;1.22,6.65,;,5.94,;2.45,7.36,;1.22,8.07,;4.84,3.6,;5.8,2.14,;7.48,1.41,;7.58,,;9.16,2.48,;8.5...
C28H37Cl2NOSiTi
null
null
null
null
null
null
InChI=1S/C23H22N4OS/c1-6-15-9-18(25-19(10-15)29-5)21-26-20(16-8-7-14(2)24-12-16)17-11-23(3,4)13-28-22(17)27-21/h1,7-10,12H,11,13H2,2-5H3
AZOMLOLFTLXXKP-UHFFFAOYSA-N
CSC1=NC(=CC(=C1)C#C)C1=NC(C2=CN=C(C)C=C2)=C2CC(C)(C)COC2=N1
C23H22N4OS
null
null
2-[6,6-dimethyl-4-(6-methylpyridin-3-yl)-5H,6H,7H-pyrano[2,3-d]pyrimidin-2-yl]-4-ethynyl-6-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C16H13IOS2/c1-18-11-5-8-13-14(9-11)20-16(15(13)17)10-3-6-12(19-2)7-4-10/h3-9H,1-2H3
AZOMOFKAJBYHDZ-UHFFFAOYSA-N
COC1=CC=C2C(I)=C(SC2=C1)C1=CC=C(SC)C=C1
C16H13IOS2
null
null
3-iodo-6-methoxy-2-[4-(methylsulfanyl)phenyl]-1-benzothiophene
null
null
null
InChI=1S/C19H12Cl2F3N7O/c1-26-16(28-9-25)10-4-2-5-11(20)15(10)29-18(32)13-8-14(19(22,23)24)30-31(13)17-12(21)6-3-7-27-17/h2-8H,1H3,(H,26,28)(H,29,32)
AZOOTCYDMBTWKP-UHFFFAOYSA-N
CNC(=NC#N)C1=C(NC(=O)C2=CC(=NN2C2=C(Cl)C=CC=N2)C(F)(F)F)C(Cl)=CC=C1
C19H12Cl2F3N7O
null
null
N-[2-chloro-6-(N'-cyano-N-methylcarbamimidoyl)phenyl]-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C36H51N3O8/c1-22(32(42)47-36(8,9)10)37-30(40)28(20-45-34(2,3)4)38-31(41)29(21-46-35(5,6)7)39-33(43)44-19-27-25-17-13-11-15-23(25)24-16-12-14-18-26(24)27/h11-18,22,27-29H,19-21H2,1-10H3,(H,37,40)(H,38,41)(H,39,43)/t22-,28-,29-/m0/s1
AZOXYSKPEKBVSN-ZRKWFTTGSA-N
C[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)OC(C)(C)C
C36H51N3O8
CC(NC(=O)C(COC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)OC(C)(C)C
null
tert-butyl (2S)-2-[(2S)-3-(tert-butoxy)-2-[(2S)-3-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanamido]propanamido]propanoate
null
null
null
InChI=1S/C23H26BrN3O3/c1-5-25-23(28)21(14-29-6-2)27-20-13-17(9-12-19(20)22(24)26-27)16-7-10-18(11-8-16)30-15(3)4/h7-15H,5-6H2,1-4H3,(H,25,28)/b21-14-
AZPASCXOYNZAFG-STZFKDTASA-N
CCNC(=O)C(=C\OCC)\N1N=C(Br)C2=CC=C(C=C12)C1=CC=C(OC(C)C)C=C1
C23H26BrN3O3
null
null
(2Z)-2-{3-bromo-6-[4-(propan-2-yloxy)phenyl]-1H-indazol-1-yl}-3-ethoxy-N-ethylprop-2-enamide
null
null
null