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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/C21H27N7O4/c1-12-11-32-16(23-12)6-5-8-28-19(15-7-9-26(3)25-15)22-10-14(20(28)30)18(29)17-13(2)24-27(4)21(17)31/h7,9-10,12,16,23,31H,5-6,8,11H2,1-4H3
ACMMGVVMXIFPIG-UHFFFAOYSA-N
CC1COC(CCCN2C(=O)C(=CN=C2C2=NN(C)C=C2)C(=O)C2=C(O)N(C)N=C2C)N1
C21H27N7O4
null
null
5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[3-(4-methyl-1,3-oxazolidin-2-yl)propyl]-2-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C8H21NOSi/c1-7(9)5-8(10)6-11(2,3)4/h7-8,10H,5-6,9H2,1-4H3
ACMMOVFIJFMHMT-UHFFFAOYSA-N
CC(N)CC(O)C[Si](C)(C)C
C8H21NOSi
CC(N)CC(O)C[Si](C)(C)C
4-amino-1-trimethylsilylpentan-2-ol
4-amino-1-(trimethylsilyl)pentan-2-ol
null
null
null
InChI=1S/C20H20ClF2N3O4/c1-9-11(7-8-12-15(9)30-20(22,23)29-12)16(27)19(2,3)24-18(28)13-14(10-5-6-10)25-26(4)17(13)21/h7-8,10H,5-6H2,1-4H3,(H,24,28)
ACMOECJOXLDBTR-UHFFFAOYSA-N
CN1N=C(C2CC2)C(C(=O)NC(C)(C)C(=O)C2=CC=C3OC(F)(F)OC3=C2C)=C1Cl
C20H20ClF2N3O4
null
null
5-chloro-3-cyclopropyl-N-[1-(2,2-difluoro-4-methyl-2H-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H24F2N4O3/c1-5-29-21(28)15(10-24)18(16-11-27(4)26-19(16)20(22)23)25-14(3)12-30-17-9-7-6-8-13(17)2/h6-9,11,14,20,25H,5,12H2,1-4H3/b18-15-
ACMSVNAOIFYQJT-SDXDJHTJSA-N
CCOC(=O)C(\C#N)=C(/NC(C)COC1=C(C)C=CC=C1)C1=CN(C)N=C1C(F)F
C21H24F2N4O3
null
null
ethyl (2Z)-2-cyano-3-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]-3-{[1-(2-methylphenoxy)propan-2-yl]amino}prop-2-enoate
null
null
null
InChI=1S/C22H27BrO3S/c1-6-12-7-11(2)8-14(23)15(12)16-19(24)17-18(20(16)25)22(4)13(10-27-5)9-21(17,3)26-22/h7-8,13,17-18,25H,6,9-10H2,1-5H3
ACMUPMDYJDRKHJ-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3C(C2=O)C2(C)CC(CSC)C3(C)O2)C(Br)=CC(C)=C1
C22H27BrO3S
null
null
4-(2-bromo-6-ethyl-4-methylphenyl)-5-hydroxy-1,7-dimethyl-8-[(methylsulfanyl)methyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C25H17F6N7O3S/c1-3-42(40,41)23-20(36-19-8-15(11-35-38(19)23)13-4-5-33-34-10-13)18-12-32-21(37(2)22(18)39)14-6-16(24(26,27)28)9-17(7-14)25(29,30)31/h4-12H,3H2,1-2H3
ACMUUOQNNYHLOE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=NN12)C1=CN=NC=C1)C1=CN=C(N(C)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C25H17F6N7O3S
null
null
2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(ethanesulfonyl)-7-(pyridazin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-3-methyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H15ClN2O3/c24-19-12-10-17(11-13-19)23(27)22-14-18(16-6-2-1-3-7-16)15-25(22)20-8-4-5-9-21(20)26(28)29/h1-15H
ACMXDGKESLWBIG-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)C1=CC(=CN1C1=C(C=CC=C1)[N](=O)=O)C1=CC=CC=C1
C23H15ClN2O3
null
null
2-(4-chlorobenzoyl)-1-(2-nitrophenyl)-4-phenyl-1H-pyrrole
null
null
null
InChI=1S/C14H24/c1-3-9(2)14-12-5-10-4-11(7-12)8-13(14)6-10/h9-14H,3-8H2,1-2H3
ACNBHUWISKGLDV-UHFFFAOYSA-N
CCC(C)C1C2CC3CC(C2)CC1C3
C14H24
CCC(C)C1C2CC3CC(C2)CC1C3
2-butan-2-yladamantane
2-(butan-2-yl)adamantane
{"alternativeParents":["CHEMONTID:0004474"],"directParent":"CHEMONTID:0004149","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homopolycyclic compounds","substituents":["Polycyclic hydrocarbon","Saturated hydrocarbon","Aliphatic homopolycyclic compound"],"superclass":"CHEMONTID:0002...
null
null
InChI=1S/C192H272N8O16.Cu/c1-9-17-25-33-41-49-57-65-73-81-89-97-129-201-153-113-105-121-161(137-153)209-177-145-169-170(146-178(177)210-162-122-106-114-154(138-162)202-130-98-90-82-74-66-58-50-42-34-26-18-10-2)186-193-185(169)197-187-171-147-179(211-163-123-107-115-155(139-163)203-131-99-91-83-75-67-59-51-43-35-27-19-1...
ACNCCZACDZFLJE-UHFFFAOYSA-N
CCCCCCCCCCCCCCOC1=CC=CC(OC2=CC3=C4N=C5C6=CC(OC7=CC(OCCCCCCCCCCCCCC)=CC=C7)=C(OC7=CC(OCCCCCCCCCCCCCC)=CC=C7)C=C6C6=[N]5[Cu++]57[N-]8C(=N6)C6=CC(OC9=CC(OCCCCCCCCCCCCCC)=CC=C9)=C(OC9=CC(OCCCCCCCCCCCCCC)=CC=C9)C=C6C8=NC6=[N]5C(=NC([N-]47)=C3C=C2OC2=CC(OCCCCCCCCCCCCCC)=CC=C2)C2=CC(OC3=CC(OCCCCCCCCCCCCCC)=CC=C3)=C(OC3=CC(OCC...
C192H272CuN8O16
null
null
null
null
null
null
InChI=1S/C27H26F3N5O2S/c1-14-9-21-18(19-12-32-35(3)23(19)24(31)33-21)11-17(14)25(36)34(2)22-13-37-26(7-4-8-26)20-10-15(5-6-16(20)22)38-27(28,29)30/h5-6,9-12,22H,4,7-8,13H2,1-3H3,(H2,31,33)/t22-/m1/s1
ACNJBGNULNODNJ-JOCHJYFZSA-N
CN([C@@H]1COC2(CCC2)C2=CC(SC(F)(F)F)=CC=C12)C(=O)C1=C(C)C=C2N=C(N)C3=C(C=NN3C)C2=C1
C27H26F3N5O2S
CN(C1COC2(CCC2)C2=CC(SC(F)(F)F)=CC=C12)C(=O)C1=C(C)C=C2N=C(N)C3=C(C=NN3C)C2=C1
null
4-amino-N,3,7-trimethyl-N-[(4S)-7-[(trifluoromethyl)sulfanyl]-3,4-dihydrospiro[2-benzopyran-1,1'-cyclobutan]-4-yl]-3H-pyrazolo[3,4-c]quinoline-8-carboxamide
null
null
null
InChI=1S/C28H30O4S/c1-27(2,3)18-14-16(15-19(24(18)29)28(4,5)6)22-17-10-7-8-11-20(17)32-26(31)23(22)25(30)21-12-9-13-33-21/h7-15,22-23,29H,1-6H3/t22-,23-/m0/s1
ACNNSYMVXKOXNI-GOTSBHOMSA-N
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[C@@H]1[C@@H](C(=O)C2=CC=CS2)C(=O)OC2=CC=CC=C12
C28H30O4S
null
null
(3S,4S)-4-(3,5-di-tert-butyl-4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-3,4-dihydro-2H-1-benzopyran-2-one
null
null
null
InChI=1S/C31H23BrF2N6O3/c1-19-6-5-9-28(40-31(41)39(2)37-38-40)26(19)18-42-29-11-10-21(14-27(29)32)30(25-8-4-3-7-22(25)16-35)36-43-17-20-12-23(33)15-24(34)13-20/h3-15H,17-18H2,1-2H3
ACNNZOAQAJZGNW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC2=CC(F)=CC(F)=C2)C2=C(C=CC=C2)C#N)C(C)=CC=C1
C31H23BrF2N6O3
null
null
2-[(3-bromo-4-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)({[(3,5-difluorophenyl)methoxy]imino})methyl]benzonitrile
null
null
null
InChI=1S/C25H24F2N4O3/c1-30(21-8-11-31(12-9-21)24(33)22-3-2-10-28-23(22)32)25(34)29-20-6-4-16(5-7-20)17-13-18(26)15-19(27)14-17/h2-7,10,13-15,21H,8-9,11-12H2,1H3,(H,28,32)(H,29,34)
ACNUKUZIAZCSBB-UHFFFAOYSA-N
CN(C1CCN(CC1)C(=O)C2=CC=CNC2=O)C(=O)NC3=CC=C(C=C3)C4=CC(=CC(=C4)F)F
C25H24F2N4O3
CN(C1CCN(CC1)C(=O)C2=CC=CNC2=O)C(=O)NC3=CC=C(C=C3)C4=CC(=CC(=C4)F)F
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]urea
1-{3',5'-difluoro-[1,1'-biphenyl]-4-yl}-3-methyl-3-[1-(2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]urea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0000335","CHEMONTID:0001322","CHEMONTID:0001160","CHEMONTID:0001100","CHEMONTID:0000367","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:000...
null
null
InChI=1S/C20H24N4/c1-23(2)11-13-9-21-19-17(13)15-7-5-6-8-16(15)18-14(12-24(3)4)10-22-20(18)19/h5-10,21-22H,11-12H2,1-4H3
ACNXSHIZPHNKGW-UHFFFAOYSA-N
CN(C)CC1=CNC2=C1C1=CC=CC=C1C1=C2NC=C1CN(C)C
C20H24N4
null
null
({10-[(dimethylamino)methyl]-5,8-diazatetracyclo[10.4.0.0²,⁶.0⁷,¹¹]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-3-yl}methyl)dimethylamine
null
null
null
InChI=1S/C26H32N4O6/c1-16-4-3-5-22(27)21(16)15-36-20-8-6-19(7-9-20)26(34)11-13-30(25(26)33)23(24(32)28-35)18-10-12-29(14-18)17(2)31/h3-9,18,23,34-35H,10-15,27H2,1-2H3,(H,28,32)/t18?,23-,26?/m1/s1
ACOAPPHGXHDGOL-GRELRLAZSA-N
[H]C1(CCN(C1)C(C)=O)[C@@H](N1CCC(O)(C1=O)C1=CC=C(OCC2=C(C)C=CC=C2N)C=C1)C(=O)NO
C26H32N4O6
null
null
(2R)-2-(1-acetylpyrrolidin-3-yl)-2-(3-{4-[(2-amino-6-methylphenyl)methoxy]phenyl}-3-hydroxy-2-oxopyrrolidin-1-yl)-N-hydroxyacetamide
null
null
null
InChI=1S/C13H14ClNO/c1-15-9-3-5-13(16)11(7-9)10-6-8(14)2-4-12(10)15/h2,4,6,9,11H,3,5,7H2,1H3/t9-,11+/m1/s1
ACOBYTJWPSBBGM-KOLCDFICSA-N
[H][C@@]12CCC(=O)[C@@]([H])(C1)C1=CC(Cl)=CC=C1N2C
C13H14ClNO
null
null
(1S,9R)-4-chloro-8-methyl-8-azatricyclo[7.3.1.0²,⁷]trideca-2,4,6-trien-12-one
null
null
null
InChI=1S/C32H31N3O3/c1-38-26-13-11-23(12-14-26)21-28(36)35-22-32(30(35)25-8-3-2-4-9-25)16-19-34(20-17-32)31(37)29-27-10-6-5-7-24(27)15-18-33-29/h2-15,18,30H,16-17,19-22H2,1H3
ACOFSTOLOIUXJS-UHFFFAOYSA-N
COC1=CC=C(CC(=O)N2CC3(CCN(CC3)C(=O)C3=NC=CC4=C3C=CC=C4)C2C2=CC=CC=C2)C=C1
C32H31N3O3
COC1=CC=C(CC(=O)N2CC3(CCN(CC3)C(=O)C3=NC=CC4=C3C=CC=C4)C2C2=CC=CC=C2)C=C1
null
1-[7-(isoquinoline-1-carbonyl)-1-phenyl-2,7-diazaspiro[3.5]nonan-2-yl]-2-(4-methoxyphenyl)ethan-1-one
null
null
null
InChI=1S/C22H26N4O3/c1-5-19(21(26-28-4)18-13-9-7-11-16(18)3)25-23-15-17-12-8-10-14-20(17)24-22(27)29-6-2/h7-15H,5-6H2,1-4H3,(H,24,27)/b23-15+,25-19+,26-21+
ACOJZOGFKNUPDT-KBVADAOYSA-N
CCOC(=O)NC1=C(\C=N\N=C(/CC)\C(=N\OC)\C2=C(C)C=CC=C2)C=CC=C1
C22H26N4O3
null
null
ethyl N-{2-[(1E)-[(E)-2-[(1E)-1-(methoxyimino)-1-(2-methylphenyl)butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}carbamate
null
null
null
InChI=1S/C24H18N4O2/c1-16-20-5-3-4-6-22(20)30-24(29)21(16)15-27-19-9-7-17(8-10-19)18(14-25)13-23-26-11-12-28(23)2/h3-13,15H,1-2H3/b18-13+,27-15+
ACOKCBRJCHXPJH-ZVOYQVTQSA-N
CN1C=CN=C1\C=C(/C#N)C1=CC=C(C=C1)\N=C\C1=C(C)C2=CC=CC=C2OC1=O
C24H18N4O2
CN1C=CN=C1C=C(C#N)C1=CC=C(C=C1)N=CC1=C(C)C2=CC=CC=C2OC1=O
null
(2Z)-3-(1-methyl-1H-imidazol-2-yl)-2-{4-[(E)-[(4-methyl-2-oxo-2H-chromen-3-yl)methylidene]amino]phenyl}prop-2-enenitrile
null
null
null
InChI=1S/C17H11N2O.2C12H10N.Ir/c1-11-4-2-5-12(10-11)15-17-13(7-9-19-15)16-14(20-17)6-3-8-18-16;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-4,6-10H,1H3;2*2-7,9H,1H3;/q3*-1;+3/i;2*1D3;
ACONSRPTDWLYAQ-SYOMHBRDSA-N
[2H]C([2H])([2H])C1=[N]2C(=CC=C1)C1=CC=CC=[C-]1[Ir+3]2123[C-]4=CC=CC=C4C4=CC=CC(=[N]14)C([2H])([2H])[2H].CC1=CC=[C-]2C(=C1)C1=C2OC4=CC=CN=C4C2=CC=[N]31 |c:6,8,13,15,22,24,29,44,47,52,54,58,t:4,11,20,27,31,39,41,50,60,(18.13,7.04,;19.02,8.14,;20.4,7.8,;20.02,9.14,;14.82,12.34,;13.49,13.11,;13.49,14.65,;14.82,15.42,;16.1...
C41H31IrN4O
null
null
null
null
null
null
InChI=1S/C16H12N2O2/c19-16(12-6-2-1-3-7-12)18-17-14-10-11-20-15-9-5-4-8-13(14)15/h1-11H,(H,18,19)
ACOOBELGNTWCNA-UHFFFAOYSA-N
O=C(NN=C1C=COC2=CC=CC=C12)C1=CC=CC=C1
C16H12N2O2
C1=CC=C(C=C1)C(=O)NN=C2C=COC3=CC=CC=C23
N-(chromen-4-ylideneamino)benzamide
N'-(4H-chromen-4-ylidene)benzohydrazide
null
null
null
InChI=1S/C34H39IN2O4/c1-5-6-7-8-9-14-23-40-31-22-20-25(24-30(31)36-32(38)27-16-11-12-17-28(27)35)19-21-26-15-10-13-18-29(26)37-33(39)41-34(2,3)4/h10-13,15-18,20,22,24H,5-9,14,23H2,1-4H3,(H,36,38)(H,37,39)
ACOOLVFFOOKDKU-UHFFFAOYSA-N
CCCCCCCCOC1=C(NC(=O)C2=C(I)C=CC=C2)C=C(C=C1)C#CC1=C(NC(=O)OC(C)(C)C)C=CC=C1
C34H39IN2O4
null
null
tert-butyl N-(2-{2-[3-(2-iodobenzamido)-4-(octyloxy)phenyl]ethynyl}phenyl)carbamate
null
null
null
InChI=1S/C30H30F2N4O4/c31-29(32)13-18-16-36(28(39)30(40)23-9-3-1-7-20(23)21-8-2-4-10-24(21)30)25(22(18)14-29)27(38)35-19(15-33)12-17-6-5-11-34-26(17)37/h1-4,7-10,17-19,22,25,40H,5-6,11-14,16H2,(H,34,37)(H,35,38)/t17-,18+,19+,22+,25-/m1/s1
ACORPGMAFDPNPX-AWRULXHCSA-N
C1C[C@@H](C(=O)NC1)C[C@@H](C#N)NC(=O)[C@H]2[C@H]3CC(C[C@H]3CN2C(=O)C4(C5=CC=CC=C5C6=CC=CC=C64)O)(F)F
C30H30F2N4O4
C1CC(C(=O)NC1)CC(C#N)NC(=O)C2C3CC(CC3CN2C(=O)C4(C5=CC=CC=C5C6=CC=CC=C64)O)(F)F
(3R,3aS,6aR)-N-[(1S)-1-cyano-2-[(3R)-2-oxopiperidin-3-yl]ethyl]-5,5-difluoro-2-(9-hydroxyfluorene-9-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
(1R,3aR,6aS)-N-[(1S)-1-cyano-2-[(3R)-2-oxopiperidin-3-yl]ethyl]-5,5-difluoro-2-(9-hydroxy-9H-fluorene-9-carbonyl)-octahydrocyclopenta[c]pyrrole-1-carboxamide
null
null
null
InChI=1S/C33H20O2/c34-31-25-17-9-10-18-26(25)32(35)33(31)28-20-24-16-8-7-15-23(24)19-27(28)29(21-11-3-1-4-12-21)30(33)22-13-5-2-6-14-22/h1-20H
ACORQMHILJDTMP-UHFFFAOYSA-N
O=C1C2=CC=CC=C2C(=O)C11C2=CC3=CC=CC=C3C=C2C(=C1C1=CC=CC=C1)C1=CC=CC=C1
C33H20O2
null
null
2,3-diphenyl-1',3'-dihydrospiro[cyclopenta[b]naphthalene-1,2'-indene]-1',3'-dione
null
null
null
InChI=1S/C19H24ClF3N4/c1-3-13(2)18-14(11-26-8-5-15(6-9-26)19(21,22)23)12-27(25-18)17-10-16(20)4-7-24-17/h4,7,10,12-13,15H,3,5-6,8-9,11H2,1-2H3
ACOWWFADMGRMKN-UHFFFAOYSA-N
CCC(C)C1=NN(C=C1CN1CCC(CC1)C(F)(F)F)C1=CC(Cl)=CC=N1
C19H24ClF3N4
null
null
2-[3-(butan-2-yl)-4-{[4-(trifluoromethyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl]-4-chloropyridine
null
null
null
InChI=1S/C19H15Cl2N3O/c20-14-8-7-12(9-15(14)21)22-18-10-17(24-19(25)11-5-6-11)13-3-1-2-4-16(13)23-18/h1-4,7-11H,5-6H2,(H2,22,23,24,25)
ACPAPLYKSNPZBR-UHFFFAOYSA-N
ClC1=C(Cl)C=C(NC2=NC3=C(C=CC=C3)C(NC(=O)C3CC3)=C2)C=C1
C19H15Cl2N3O
null
null
N-{2-[(3,4-dichlorophenyl)amino]quinolin-4-yl}cyclopropanecarboxamide
null
null
null
InChI=1S/2C10H9F5O5S.2C3H9N.Ca/c2*1-20-7-3-2-5(21(11,12,13,14)15)4-6(7)8(9(16)17)10(18)19;2*1-4(2)3;/h2*2-4,8H,1H3,(H,16,17)(H,18,19);2*1-3H3;/q;;;;+2/p-2
ACPAYGYWDLTFAD-UHFFFAOYSA-L
COC1=CC=[C-](C=C1C(C([O-])=O)C([O-])=O)[S+6]([F-])([F-])([F-])([F-])[F-].COC1=CC=[C-](C=C1C(C([O-])=O)C([O-])=O)[S+6]([F-])([F-])([F-])([F-])[F-].CN(C)C.CN(C)C.[H+].[H+].[Ca++]
C26H34CaF10N2O10S2
null
null
calcium dihydrogen bis(trimethylamine) bis({[3-(dicarboxylatomethyl)-4-methoxybenzen-1-uid-1-yl]tetrakis(λ²-fluoranidyl)sulfanehexaiumyl}-λ²-fluoranide)
null
null
null
InChI=1S/C25H33N3O6/c1-16-17(2)34-22(26-16)15-33-19-8-6-18(7-9-19)25(3)11-12-28(24(25)30)21-5-4-13-32-14-10-20(21)23(29)27-31/h6-9,20-21,31H,4-5,10-15H2,1-3H3,(H,27,29)
ACPFTAPIPFTQGJ-UHFFFAOYSA-N
CC1=C(C)N=C(COC2=CC=C(C=C2)C2(C)CCN(C3CCCOCCC3C(=O)NO)C2=O)O1
C25H33N3O6
null
null
5-(3-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]phenyl}-3-methyl-2-oxopyrrolidin-1-yl)-N-hydroxyoxocane-4-carboxamide
null
null
null
InChI=1S/C14H12N2O3/c17-14(8-3-11-2-1-9-15-10-11)12-4-6-13(7-5-12)16(18)19/h1-2,4-7,9-10H,3,8H2
ACPGESAWEZWCKW-UHFFFAOYSA-N
O=C(CCC1=CN=CC=C1)C1=CC=C(C=C1)[N](=O)=O
C14H12N2O3
C1=CC(=CN=C1)CCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
1-(4-nitrophenyl)-3-pyridin-3-ylpropan-1-one
1-(4-nitrophenyl)-3-(pyridin-3-yl)propan-1-one
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"ep":2,"jp":2,"tw":1,"us":4,"wo":1}
null
InChI=1S/C26H32N4O2S.2ClH/c1-28-16-17-32-24-19-20(7-8-23(24)28)26(31)27-10-2-3-11-29-12-14-30(15-13-29)22-5-4-6-25-21(22)9-18-33-25;;/h4-9,18-19H,2-3,10-17H2,1H3,(H,27,31);2*1H
ACPLBJJVDHITEC-UHFFFAOYSA-N
CN1CCOC2=CC(=CC=C12)C(=O)NCCCCN1CCN(CC1)C1=C2C=CSC2=CC=C1.Cl.Cl
C26H34Cl2N4O2S
null
null
N-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide dihydrochloride
null
null
null
InChI=1S/C66H42/c1-3-18-46(19-4-1)60-42-61(55-34-33-53-38-52(31-32-54(53)39-55)51-30-27-43-15-7-10-22-48(43)37-51)62(47-20-5-2-6-21-47)66-64(57-36-29-45-17-9-12-24-50(45)41-57)59-26-14-13-25-58(59)63(65(60)66)56-35-28-44-16-8-11-23-49(44)40-56/h1-42H
ACPNGQGSOZUFFD-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC(C2=CC3=C(C=C2)C=C(C=C3)C2=CC3=C(C=CC=C3)C=C2)=C(C2=CC=CC=C2)C2=C1C(C1=CC3=C(C=CC=C3)C=C1)=C1C=CC=CC1=C2C1=CC2=C(C=CC=C2)C=C1
C66H42
null
null
6-[9,10-bis(naphthalen-2-yl)-1,4-diphenylanthracen-2-yl]-2,2'-binaphthalene
null
null
null
InChI=1S/C21H22ClNO6/c22-14-3-2-12(21-20(27)19(26)18(25)17(10-24)29-21)9-13(14)7-11-1-4-15-16(8-11)28-6-5-23-15/h1-4,8-9,17,19-21,23-24,26-27H,5-7,10H2/t17-,19+,20-,21+/m1/s1
ACPRJDMQCUWIFY-PMXSJFBMSA-N
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)C1=O)C1=CC(CC2=CC=C3NCCOC3=C2)=C(Cl)C=C1
C21H22ClNO6
null
null
(2R,4R,5R,6S)-6-{4-chloro-3-[(3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]phenyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
null
null
null
InChI=1S/C35H40N4O.CH2O2/c1-26-36-32-14-8-9-15-33(32)39(26)31-24-29-16-17-30(25-31)38(29)23-20-35(28-12-6-3-7-13-28)18-21-37(22-19-35)34(40)27-10-4-2-5-11-27;2-1-3/h2-15,29-31H,16-25H2,1H3;1H,(H,2,3)/t29-,30+,31+;
ACPRYJVQGSURGW-SIOGYXQYSA-N
OC=O.[H][C@]12CC[C@]([H])(C[C@@H](C1)N1C(C)=NC3=CC=CC=C13)N2CCC1(CCN(CC1)C(=O)C1=CC=CC=C1)C1=CC=CC=C1
C36H42N4O3
null
null
1-[(1R,3R,5S)-8-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1H-1,3-benzodiazole; formic acid
null
null
null
InChI=1S/C29H28F4N8O/c1-3-26(42)36-20-8-9-24(30)25(14-20)38-27-23(18-4-6-19(7-5-18)29(31,32)33)16-34-28(39-27)37-21-15-35-41(17-21)22-10-12-40(2)13-11-22/h3-9,14-17,22H,1,10-13H2,2H3,(H,36,42)(H2,34,37,38,39)
ACPXOYGYLIKFNW-UHFFFAOYSA-N
CN1CCC(CC1)N2C=C(C=N2)NC3=NC=C(C(=N3)NC4=C(C=CC(=C4)NC(=O)C=C)F)C5=CC=C(C=C5)C(F)(F)F
C29H28F4N8O
CN1CCC(CC1)N2C=C(C=N2)NC3=NC=C(C(=N3)NC4=C(C=CC(=C4)NC(=O)C=C)F)C5=CC=C(C=C5)C(F)(F)F
N-[4-fluoro-3-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-{4-fluoro-3-[(2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl)amino]phenyl}prop-2-enamide
null
null
null
InChI=1S/C10H14N5O7P.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;/t4-,5+,6+;;/m0../s1
ACQHIRQGBXPFOH-FVALZTRZSA-N
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.[Na].[Na]
C10H14N5Na2O7P
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.[Na].[Na]
null
{[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid disodium
null
null
null
InChI=1S/C27H23N5/c1-17-4-2-7-25(32-17)27-26(30-16-31-27)19-8-9-24-20(12-19)13-21(14-29-24)22-6-3-5-18-10-11-28-15-23(18)22/h2-9,12-14,16,28H,10-11,15H2,1H3,(H,30,31)
ACQHYTCKICFIAB-UHFFFAOYSA-N
CC1=NC(=CC=C1)C2=C(N=CN2)C3=CC4=CC(=CN=C4C=C3)C5=CC=CC6=C5CNCC6
C27H23N5
CC1=NC(=CC=C1)C2=C(N=CN2)C3=CC4=CC(=CN=C4C=C3)C5=CC=CC6=C5CNCC6
6-[5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)quinoline
6-[4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)quinoline
null
null
null
InChI=1S/C22H27ClN4O6S/c1-13-18(22(29)26(2)24-13)20(28)15-7-8-16(34(3,30)31)21(19(15)23)32-12-14-11-17(25-33-14)27-9-5-4-6-10-27/h7-8,14,29H,4-6,9-12H2,1-3H3
ACQKLDIWGGWQNO-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=C(Cl)C(OCC3CC(=NO3)N3CCCCC3)=C(C=C2)[S](C)(=O)=O)=C1O
C22H27ClN4O6S
null
null
4-(2-chloro-4-methanesulfonyl-3-{[3-(piperidin-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy}benzoyl)-1,3-dimethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C21H24N4O7S2/c1-12-13(2)33-18(22-12)11-32-15-3-4-17-14(9-15)7-8-25(34(17,30)31)16(21(28)23-29)10-24-19(26)5-6-20(24)27/h3-4,9,16,29H,5-8,10-11H2,1-2H3,(H,23,28)/t16-/m1/s1
ACQMLONOVRBHTL-MRXNPFEDSA-N
CC1=C(C)N=C(COC2=CC=C3C(CCN([C@H](CN4C(=O)CCC4=O)C(=O)NO)[S]3(=O)=O)=C2)S1
C21H24N4O7S2
null
null
(2R)-2-{6-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2-benzothiazin-2-yl}-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxypropanamide
null
null
null
InChI=1S/C17H24ClN3O2/c1-6-21(5)11-19-15-10-14(13(4)22)17(20-16(15)18)23-9-7-8-12(2)3/h7-8,10-12H,6,9H2,1-5H3
ACQOEJIOZPCKCB-UHFFFAOYSA-N
CCN(C)C=NC1=CC(C(C)=O)=C(OCC=CC(C)C)N=C1Cl
C17H24ClN3O2
null
null
N'-{5-acetyl-2-chloro-6-[(4-methylpent-2-en-1-yl)oxy]pyridin-3-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C24H29ClN2O4S/c1-6-8-9-10-16(4)31-24-21(17(5)26-27(24)7-2)23(28)18-11-12-19-20(22(18)25)15(3)13-14-32(19,29)30/h11-12,15-16H,6-8,13-14H2,1-5H3
ACQPCIWGILZEFG-UHFFFAOYSA-N
CCCC#CC(C)OC1=C(C(=O)C2=CC=C3C(C(C)CC[S]3(=O)=O)=C2Cl)C(C)=NN1CC
C24H29ClN2O4S
null
null
5-chloro-6-[1-ethyl-5-(hept-3-yn-2-yloxy)-3-methyl-1H-pyrazole-4-carbonyl]-4-methyl-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione
null
null
null
InChI=1S/C13H4F6IN5O2/c14-12(15,16)5-1-7(26-11-22-3-6(20)4-23-11)8(21-2-5)9-10(13(17,18)19)27-25-24-9/h1-4H
ACQPKPAEENNSIX-UHFFFAOYSA-N
FC(F)(F)C1=C(N=NO1)C1=C(OC2=NC=C(I)C=N2)C=C(C=N1)C(F)(F)F
C13H4F6IN5O2
null
null
5-iodo-2-{[5-(trifluoromethyl)-2-[5-(trifluoromethyl)-1,2,3-oxadiazol-4-yl]pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C30H50N12O8/c1-16(2)10-20(39-23(43)12-31)26(46)40-19(6-4-8-35-30(32)33)28(48)42-9-5-7-22(42)27(47)41-21(11-18-13-34-15-37-18)25(45)36-14-24(44)38-17(3)29(49)50/h13,15-17,19-22H,4-12,14,31H2,1-3H3,(H,34,37)(H,36,45)(H,38,44)(H,39,43)(H,40,46)(H,41,47)(H,49,50)(H4,32,33,35)/t17-,19-,20-,21-,22-/m0/s1
ACQREQCIHAWNPF-ZONLJJFTSA-N
CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](C)C(O)=O
C30H50N12O8
null
null
(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]acetamido}propanoic acid
null
null
null
InChI=1S/C19H13ClF3N7O2S/c1-9-26-15(19(21,22)23)14(33-9)17(31)27-11-6-4-3-5-10(11)16-24-7-12(18(28-16)32-2)30-25-8-13(20)29-30/h3-8H,1-2H3,(H,27,31)
ACQSBQBTJXXUHY-UHFFFAOYSA-N
COC1=NC(=NC=C1N1N=CC(Cl)=N1)C1=C(NC(=O)C2=C(N=C(C)S2)C(F)(F)F)C=CC=C1
C19H13ClF3N7O2S
null
null
N-{2-[5-(4-chloro-2H-1,2,3-triazol-2-yl)-4-methoxypyrimidin-2-yl]phenyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C51H82N12O13S/c1-25(2)19-35(57-43(67)33(52)17-18-77-10)45(69)58-37(22-31-23-54-24-55-31)47(71)61-41(28(7)8)49(73)62-40(27(5)6)48(72)56-34(15-16-39(53)66)44(68)63-42(29(9)64)50(74)59-36(20-26(3)4)46(70)60-38(51(75)76)21-30-11-13-32(65)14-12-30/h11-14,23-29,33-38,40-42,64-65H,15-22,52H2,1-10H3,(H2,53,66)(H,54,55...
ACQVMFFQXIRLLE-SRZKTHROSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C51H82N12O13S
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C16H11F3N6O3/c1-26-11-7-21-15(22-8-11)28-13-6-10(16(17,18)19)2-3-12(13)25-9-14(23-24-25)27-5-4-20/h2-3,6-9H,5H2,1H3
ACRBQAOJYZZVDX-UHFFFAOYSA-N
COC1=CN=C(OC2=C(C=CC(=C2)C(F)(F)F)N2C=C(OCC#N)N=N2)N=C1
C16H11F3N6O3
null
null
2-[(1-{2-[(5-methoxypyrimidin-2-yl)oxy]-4-(trifluoromethyl)phenyl}-1H-1,2,3-triazol-4-yl)oxy]acetonitrile
null
null
null
InChI=1S/C25H20F7N5O4S/c1-2-42(39,40)21-20(35-23-34-16(8-9-36(21)23)15-4-3-5-18(26)33-15)14-11-37(13-6-7-13)19(10-17(14)38)41-12-24(28,29)22(27)25(30,31)32/h3-5,8-11,13,22H,2,6-7,12H2,1H3
ACRDTNUNELPYCZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C1=CC=CC(F)=N1)C1=CN(C2CC2)C(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C25H20F7N5O4S
null
null
1-cyclopropyl-5-[3-(ethanesulfonyl)-7-(6-fluoropyridin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,4,4,4-hexafluorobutoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C18H15ClF7NO4S/c1-15(14(28)31-2,13-11-6-4-3-5-10(11)12(19)9-27-13)32(29,30)8-7-16(20,21)17(22,23)18(24,25)26/h3-6,9H,7-8H2,1-2H3
ACRJBOKANNUNRT-UHFFFAOYSA-N
COC(=O)C(C)(C1=NC=C(Cl)C2=C1C=CC=C2)[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F
C18H15ClF7NO4S
null
null
methyl 2-(4-chloroisoquinolin-1-yl)-2-(3,3,4,4,5,5,5-heptafluoropentanesulfonyl)propanoate
null
null
null
InChI=1S/C36H44N8O6/c1-20(2)29(41-35(47)49-5)32(45)43-34-38-19-27(40-34)25-15-11-23(12-16-25)22-9-13-24(14-10-22)26-18-37-31(39-26)28-8-7-17-44(28)33(46)30(21(3)4)42-36(48)50-6/h9-16,18-21,28-30H,7-8,17H2,1-6H3,(H,37,39)(H,41,47)(H,42,48)(H2,38,40,43,45)/t28-,29-,30-/m0/s1
ACRJLRNFENLTMS-DTXPUJKBSA-N
CC(C)[C@@H](C(=O)NC1=NC=C(N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
C36H44N8O6
CC(C)C(C(=O)NC1=NC=C(N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CN=C(N4)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
methyl N-[(1S)-1-{[5-(4'-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]carbamoyl}-2-methylpropyl]carbamate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0002309","CHEMONTID:0002327","CHEMONTID:0003282","CHEMONTID:0003023","CHEMONTID:0000331","CHEMONTID:0001664","CHEMONTID:0004787","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001663","CHEMONTID:0004...
{"jp":2,"wo":1,"cn":2,"ep":2,"ca":1}
null
InChI=1S/C20H11ClF5IN4O2S/c1-30-19(32)31(29-28-30)15-4-2-3-14(27)10(15)8-33-16-6-12(22)9(5-11(16)20(24,25)26)18-13(23)7-17(21)34-18/h2-7H,8H2,1H3
ACRNKQLRZVEQNU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(F)C=C(Cl)S3)C(F)=C2)C(F)(F)F)C(I)=CC=C1
C20H11ClF5IN4O2S
null
null
1-(2-{[4-(5-chloro-3-fluorothiophen-2-yl)-5-fluoro-2-(trifluoromethyl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C7H4F3O2S.ClH.Mg/c8-7(9,10)13(11,12)6-4-2-1-3-5-6;;/h1-2,4-5H;1H;/q;;+1/p-1
ACRWFTOHPBTYGH-UHFFFAOYSA-M
FC(F)(F)[S](=O)(=O)C1=CC([Mg]Cl)=CC=C1
C7H4ClF3MgO2S
null
null
chloro(3-trifluoromethanesulfonylphenyl)magnesium
null
null
null
InChI=1S/C17H19FN4O2S/c1-3-22-11-12(10-20-22)9-19-16(25)17(23-2)8-15(21-24-17)13-5-4-6-14(18)7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,25)
ACRXIFMKJKZAKD-UHFFFAOYSA-N
CCN1C=C(CNC(=S)C2(CC(=NO2)C2=CC(F)=CC=C2)OC)C=N1
C17H19FN4O2S
null
null
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/C39H49N7O8S2/c1-21(2)29-20-55-35(42-29)28-17-32(26-14-15-31(53-4)22(3)33(26)41-28)54-24-16-30-34(47)44-39(37(49)45-56(51,52)25-12-13-25)18-23(39)10-8-6-5-7-9-11-27(43-38(40)50)36(48)46(30)19-24/h8,10,14-15,17,20-21,23-25,27,30H,5-7,9,11-13,16,18-19H2,1-4H3,(H,44,47)(H,45,49)(H3,40,43,50)/b10-8-/t23-,24-,27+,30...
ACRYBNSAYWZCTH-BBGRAAFSSA-N
CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)N)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC
C39H49N7O8S2
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(N)=O)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
(1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
(1S,4R,6S,7Z,14S,18R)-14-(carbamoylamino)-N-(cyclopropanesulfonyl)-18-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadec-7-ene-4-carboxamide
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0000064","CHEMONTID:0002309","CHEMONTID:0001253","CHEMONTID:0000138","CHEMONTID:0002634","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002524","CHEMONTID:0001664","CHEMONTID:0000218","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0004...
{"us":1}
null
InChI=1S/C26H28N2O2.C4H4O4/c1-27(2)24-11-9-20(10-12-24)26(30)21-13-15-28(16-14-21)18-25(29)23-8-7-19-5-3-4-6-22(19)17-23;5-3(6)1-2-4(7)8/h3-12,17,21H,13-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
ACSKPSIDIGMLKH-WLHGVMLRSA-N
OC(=O)\C=C\C(O)=O.CN(C)C1=CC=C(C=C1)C(=O)C1CCN(CC(=O)C2=CC3=C(C=CC=C3)C=C2)CC1
C30H32N2O6
CN(C)C1=CC=C(C=C1)C(=O)C2CCN(CC2)CC(=O)C3=CC4=CC=CC=C4C=C3.C(=CC(=O)O)C(=O)O
(E)-but-2-enedioic acid;2-[4-[4-(dimethylamino)benzoyl]piperidin-1-yl]-1-naphthalen-2-ylethanone
(2E)-but-2-enedioic acid; 2-{4-[4-(dimethylamino)benzoyl]piperidin-1-yl}-1-(naphthalen-2-yl)ethan-1-one
{"alternativeparents":["CHEMONTID:0000023","CHEMONTID:0003901","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000284","CHEMONTID:0000339","CHEMONTID:0000195","CHEMONTID:0001118","CHEMONTID:0000346","CHEMONTID:0000122","CHEMONTID:0002239","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000415...
{"ep":1,"us":3}
null
InChI=1S/C26H25F5N4O2S3/c1-5-15-11-22(38-6-2)40-23(15)16-12-18(26(29,30)31)20(10-14(16)3)37-13-17-19(35-25(36)34(4)32-33-35)8-7-9-21(17)39-24(27)28/h7-12,24H,5-6,13H2,1-4H3
ACSOGXJTSCRNRS-UHFFFAOYSA-N
CCSC1=CC(CC)=C(S1)C1=CC(=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C26H25F5N4O2S3
null
null
1-{3-[(difluoromethyl)sulfanyl]-2-({4-[3-ethyl-5-(ethylsulfanyl)thiophen-2-yl]-5-methyl-2-(trifluoromethyl)phenoxy}methyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H17Cl2N7O3S/c1-10-5-4-6-15(29-20(31)28(3)26-27-29)13(10)9-32-19-25-17(18(22)33-19)14-7-12(21)8-16(24-14)23-11(2)30/h4-8H,9H2,1-3H3,(H,23,24,30)
ACSOHOKAJLCKST-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=C(Cl)S2)C2=CC(Cl)=CC(NC(C)=O)=N2)C(C)=CC=C1
C20H17Cl2N7O3S
null
null
N-[4-chloro-6-(5-chloro-2-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridin-2-yl]acetamide
null
null
null
InChI=1S/C15H12N2O5/c1-15(7-16)9-5-3-2-4-8(9)12(20)11(13(15)21)14(22)17-6-10(18)19/h2-5,20H,6H2,1H3,(H,17,22)(H,18,19)
ACSRAMYPRCLSOE-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C(=C(C1=O)C(=O)NCC(=O)O)O)C#N
C15H12N2O5
CC1(C2=CC=CC=C2C(=C(C1=O)C(=O)NCC(=O)O)O)C#N
2-[(4-cyano-1-hydroxy-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
2-[(4-cyano-1-hydroxy-4-methyl-3-oxo-3,4-dihydronaphthalen-2-yl)formamido]acetic acid
{"alternativeParents":["CHEMONTID:0002402","CHEMONTID:0002441","CHEMONTID:0003889","CHEMONTID:0001663","CHEMONTID:0003487","CHEMONTID:0000362","CHEMONTID:0001137","CHEMONTID:0000132","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001871","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"ep":1,"us":4,"wo":2}
null
InChI=1S/C16H13F3INO2/c17-16(18,19)14-9-21-8-13(15-22-4-5-23-15)12(14)7-10-2-1-3-11(20)6-10/h1-3,6,8-9,15H,4-5,7H2
ACSRGQBDHQVSPM-UHFFFAOYSA-N
FC(F)(F)C1=C(CC2=CC(I)=CC=C2)C(=CN=C1)C1OCCO1
C16H13F3INO2
null
null
3-(1,3-dioxolan-2-yl)-4-[(3-iodophenyl)methyl]-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C14H15FN4O4/c1-14(2,3)23-13(20)18-11(7-17-12(18)16)8-4-5-9(15)10(6-8)19(21)22/h4-7H,1-3H3,(H2,16,17)
ACSSBUUTHDHOOE-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1C(=CN=C1N)C2=CC(=C(C=C2)F)[N+](=O)[O-]
C14H15FN4O4
CC(C)(C)OC(=O)N1C(=CN=C1N)C2=CC(=C(C=C2)F)[N+](=O)[O-]
tert-butyl 2-amino-5-(4-fluoro-3-nitrophenyl)imidazole-1-carboxylate
tert-butyl 2-amino-5-(4-fluoro-3-nitrophenyl)-1H-imidazole-1-carboxylate
null
null
null
InChI=1S/C16H16BrN3O5/c1-10-3-4-12(25-16-14(17)23-9-18-16)7-11(10)8-13(19-21-2)15-20-24-6-5-22-15/h3-4,7,9H,5-6,8H2,1-2H3/b19-13+
ACSWVSGWSYIAHE-CPNJWEJPSA-N
CO\N=C(/CC1=CC(OC2=C(Br)OC=N2)=CC=C1C)C1=NOCCO1
C16H16BrN3O5
null
null
(E)-(2-{5-[(5-bromo-1,3-oxazol-4-yl)oxy]-2-methylphenyl}-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene)(methoxy)amine
null
null
null
InChI=1S/C55H33NO2S/c1-2-15-35(16-3-1)56(36-17-12-14-34(32-36)38-22-13-23-42-41-20-7-11-27-51(41)59-54(38)42)37-28-30-48-50(33-37)57-49-31-29-47-52(53(49)58-48)43-21-6-10-26-46(43)55(47)44-24-8-4-18-39(44)40-19-5-9-25-45(40)55/h1-33H
ACSZBYDUQNILKY-UHFFFAOYSA-N
O1C2=CC(=CC=C2OC2=C3C4=CC=CC=C4C4(C5=CC=CC=C5C5=CC=CC=C45)C3=CC=C12)N(C1=CC=CC=C1)C1=CC(=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1
C55H33NO2S
null
null
N-phenyl-N-(3-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)spiro[fluorene-9,8'-indeno[1,2-a]oxanthren]-3'-amine
null
null
null
InChI=1S/C29H23F3N2O3/c30-29(31,32)22-8-6-18(7-9-22)14-34-11-10-20-12-21(19-4-2-1-3-5-19)13-23(24(20)34)25(35)33-28-15-27(16-28,17-28)26(36)37/h1-13H,14-17H2,(H,33,35)(H,36,37)
ACTCEGVWRSSJRP-UHFFFAOYSA-N
C1C2(CC1(C2)NC(=O)C3=C4C(=CC(=C3)C5=CC=CC=C5)C=CN4CC6=CC=C(C=C6)C(F)(F)F)C(=O)O
C29H23F3N2O3
C1C2(CC1(C2)NC(=O)C3=C4C(=CC(=C3)C5=CC=CC=C5)C=CN4CC6=CC=C(C=C6)C(F)(F)F)C(=O)O
3-[[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
3-(5-phenyl-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indole-7-amido)bicyclo[1.1.1]pentane-1-carboxylic acid
null
null
null
InChI=1S/C39H57N13O15/c1-18(54)32(39(66)67)52-36(63)24(8-11-30(43)58)49-38(65)27(16-53)47-31(59)15-45-34(61)26(13-20-14-44-17-46-20)51-37(64)25(12-19-2-4-21(55)5-3-19)50-35(62)23(7-10-29(42)57)48-33(60)22(40)6-9-28(41)56/h2-5,14,17-18,22-27,32,53-55H,6-13,15-16,40H2,1H3,(H2,41,56)(H2,42,57)(H2,43,58)(H,44,46)(H,45,61)(...
ACTJJTVMYMVGTP-JJWFCCNQSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O
C39H57N13O15
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/3C2H3ClO2.Fe/c3*3-1-2(4)5;/h3*1H2,(H,4,5);
ACTKAFQYLBUSNN-UHFFFAOYSA-N
OC(=O)CCl.OC(=O)CCl.OC(=O)CCl.[Fe]
C6H9Cl3FeO6
null
null
tris(2-chloroacetic acid) iron
null
null
null
InChI=1S/C9H18O5Si/c1-7(10)12-15(6,13-8(2)11)14-9(3,4)5/h1-6H3
ACTLSAPETKLJDU-UHFFFAOYSA-N
CC(=O)O[Si](C)(OC(C)=O)OC(C)(C)C
C9H18O5Si
CC(=O)O[Si](C)(OC(C)=O)OC(C)(C)C
[acetyloxy-methyl-[(2-methylpropan-2-yl)oxy]silyl] acetate
(acetyloxy)(tert-butoxy)methylsilyl acetate
null
{"de":1,"gb":1,"us":3}
null
InChI=1S/C22H18F6N6O3S/c1-32-19(37-20(24)25)18(36-3)17(29-32)11-7-8-16(13(9-11)22(26,27)28)38-10-12-14(23)5-4-6-15(12)34-21(35)33(2)30-31-34/h4-9,20H,10H2,1-3H3
ACTMOUWPLGCAPV-UHFFFAOYSA-N
COC1=C(OC(F)F)N(C)N=C1C1=CC(=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C22H18F6N6O3S
null
null
1-{2-[({4-[5-(difluoromethoxy)-4-methoxy-1-methyl-1H-pyrazol-3-yl]-2-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24N2O3S/c1-3-4-14-28-20-7-5-6-17(15-20)8-13-22(26)25-23-24-21(16-29-23)18-9-11-19(27-2)12-10-18/h5-13,15-16H,3-4,14H2,1-2H3,(H,24,25,26)/b13-8+
ACTMZMHTPMHNEC-MDWZMJQESA-N
CCCCOC1=CC=CC(\C=C\C(=O)NC2=NC(=CS2)C2=CC=C(OC)C=C2)=C1
C23H24N2O3S
CCCCOC1=CC=CC(C=CC(=O)NC2=NC(=CS2)C2=CC=C(OC)C=C2)=C1
(E)-3-(3-butoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
(2E)-3-(3-butoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
{"alternativeParents":["CHEMONTID:0002810","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002634","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"wo":2}
null
InChI=1S/C14H17NO5S/c1-7-12(15-14(18-2)21-7)11-10(16)4-8(13(11)17)3-9-5-19-6-20-9/h8-9,16H,3-6H2,1-2H3
ACTOPNIMOGBKON-UHFFFAOYSA-N
COC1=NC(=C(C)S1)C1=C(O)CC(CC2COCO2)C1=O
C14H17NO5S
null
null
5-[(1,3-dioxolan-4-yl)methyl]-3-hydroxy-2-(2-methoxy-5-methyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one
null
null
null
InChI=1S/C3H9O3P.Na/c1-3-6-7(4)5-2;/h4H,3H2,1-2H3;
ACTXVNNSDZBBHW-UHFFFAOYSA-N
[Na].CCOP(O)OC
C3H9NaO3P
null
null
ethoxy(methoxy)phosphinous acid sodium
null
null
null
InChI=1S/C28H35N7O2/c1-19-23(27(36)34-13-6-5-9-26(34)30-19)12-16-33-14-10-21(11-15-33)31-28-32-24-7-3-4-8-25(24)35(28)18-22-17-29-20(2)37-22/h3-4,7-8,17,21H,5-6,9-16,18H2,1-2H3,(H,31,32)
ACTYDIMWPRQDOD-UHFFFAOYSA-N
CC1=NC=C(CN2C(NC3CCN(CCC4=C(C)N=C5CCCCN5C4=O)CC3)=NC3=CC=CC=C23)O1
C28H35N7O2
CC1=NC=C(CN2C(NC3CCN(CCC4=C(C)N=C5CCCCN5C4=O)CC3)=NC3=CC=CC=C23)O1
null
2-methyl-3-{2-[4-({1-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
null
null
null
InChI=1S/C19H16ClFN4O5S/c1-11(2)31(28,29)30-16-15(18(26)23-14-9-8-12(21)10-22-14)19(27)25(24-17(16)20)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,22,23,26)
ACTYUWSYYHFVDU-UHFFFAOYSA-N
CC(C)[S](=O)(=O)OC1=C(C(=O)NC2=CC=C(F)C=N2)C(=O)N(N=C1Cl)C1=CC=CC=C1
C19H16ClFN4O5S
null
null
3-chloro-5-[(5-fluoropyridin-2-yl)carbamoyl]-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl propane-2-sulfonate
null
null
null
InChI=1S/C22H19N3O4S/c26-21(17-9-5-2-6-10-17)24-19(15-18-11-12-20(30-18)25(28)29)22(27)23-14-13-16-7-3-1-4-8-16/h1-12,15H,13-14H2,(H,23,27)(H,24,26)
ACUBWGSAPGXQIE-UHFFFAOYSA-N
O=C(NCCC1=CC=CC=C1)C(NC(=O)C1=CC=CC=C1)=CC1=CC=C(S1)[N](=O)=O
C22H19N3O4S
null
null
3-(5-nitrothiophen-2-yl)-N-(2-phenylethyl)-2-(phenylformamido)prop-2-enamide
null
null
null
InChI=1S/C18H16N4O3/c1-11-3-5-14(12-8-19-22(2)9-12)21-17(11)18(23)20-13-4-6-15-16(7-13)25-10-24-15/h3-9H,10H2,1-2H3,(H,20,23)
ACUFBRZXKRDVEG-UHFFFAOYSA-N
CC1=C(N=C(C=C1)C2=CN(N=C2)C)C(=O)NC3=CC4=C(C=C3)OCO4
C18H16N4O3
CC1=C(N=C(C=C1)C2=CN(N=C2)C)C(=O)NC3=CC4=C(C=C3)OCO4
N-(1,3-benzodioxol-5-yl)-3-methyl-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
N-(2H-1,3-benzodioxol-5-yl)-3-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C19H14BrCl2F3N2O2/c1-3-29-9-6-12(24)15(13(25)7-9)17-16(19(22)26-27(17)2)18(28)14-10(21)4-8(20)5-11(14)23/h4-7,18,28H,3H2,1-2H3
ACUFJARQGPMYFN-UHFFFAOYSA-N
CCOC1=CC(F)=C(C2=C(C(O)C3=C(Cl)C=C(Br)C=C3F)C(Cl)=NN2C)C(F)=C1
C19H14BrCl2F3N2O2
null
null
(4-bromo-2-chloro-6-fluorophenyl)[3-chloro-5-(4-ethoxy-2,6-difluorophenyl)-1-methyl-1H-pyrazol-4-yl]methanol
null
null
null
InChI=1S/C12H9F3O4/c13-12(14,15)11(7-4-2-1-3-5-7)8(10(17)18)6-9(16)19-11/h1-5,8H,6H2,(H,17,18)
ACUFUEWPKNJBIR-UHFFFAOYSA-N
OC(=O)C1CC(=O)OC1(C1=CC=CC=C1)C(F)(F)F
C12H9F3O4
null
null
5-oxo-2-phenyl-2-(trifluoromethyl)oxolane-3-carboxylic acid
null
null
null
InChI=1S/C18H19F3N4O2/c1-5-11-6-10(2)12(16(25-27-4)17(26)22-3)7-13(11)15-14(18(19,20)21)8-23-9-24-15/h6-9H,5H2,1-4H3,(H,22,26)
ACUGWHLYZSBJNO-UHFFFAOYSA-N
CCC1=C(C=C(C(=NOC)C(=O)NC)C(C)=C1)C1=NC=NC=C1C(F)(F)F
C18H19F3N4O2
null
null
2-{4-ethyl-2-methyl-5-[5-(trifluoromethyl)pyrimidin-4-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C40H36Br2N2O2/c1-37-24-40(36-30-9-5-7-11-32(30)44(3)34(36)20-22-38(40,45)25-12-16-27(41)17-13-25)46-39(37,26-14-18-28(42)19-15-26)23-21-33-35(37)29-8-4-6-10-31(29)43(33)2/h4-19,45H,20-24H2,1-3H3/t37-,38+,39-,40+/m1/s1
ACULMYYLADIOME-MXFVLVJKSA-N
CN1C2=C(C3=CC=CC=C13)[C@@]1(C)C[C@]3(O[C@]1(CC2)C1=CC=C(Br)C=C1)C1=C(CC[C@]3(O)C2=CC=C(Br)C=C2)N(C)C2=CC=CC=C12
C40H36Br2N2O2
null
null
(3S,3'aR,4S,10'cR)-3,3'a-bis(4-bromophenyl)-6',9,10'c-trimethyl-1,1',2,3,3'a,4',5',6',9,10'c-decahydrospiro[carbazole-4,2'-furo[2,3-c]carbazol]-3-ol
null
null
null
InChI=1S/C27H30N4O8/c1-6-30(2)27(34)39-25(23(32)31(3)17-18-12-8-7-9-13-18)38-24(33)19-14-10-11-15-20(19)37-26-28-21(35-4)16-22(29-26)36-5/h7-16,25H,6,17H2,1-5H3
ACUPXEBQLJIYGC-UHFFFAOYSA-N
CCN(C)C(=O)OC(OC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1)C(=O)N(C)CC1=CC=CC=C1
C27H30N4O8
CCN(C)C(=O)OC(OC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1)C(=O)N(C)CC1=CC=CC=C1
null
[benzyl(methyl)carbamoyl]({[ethyl(methyl)carbamoyl]oxy})methyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
null
null
null
InChI=1S/C20H20O4/c1-20(2)10-9-14-16(24-20)12-17(23-3)18(19(14)22)15(21)11-13-7-5-4-6-8-13/h4-10,12,22H,11H2,1-3H3
ACUYPYVDKBJSPN-UHFFFAOYSA-N
COC1=C(C(=O)CC2=CC=CC=C2)C(O)=C2C=CC(C)(C)OC2=C1
C20H20O4
null
null
1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-2-phenylethan-1-one
null
null
null
InChI=1S/C17H32BN2O2/c1-9-19(10-2)15-11-13-20(14-12-15)18(21-16(3,4)5)22-17(6,7)8/h11-14H,9-10H2,1-8H3
ACVAYNIYZLWXKB-UHFFFAOYSA-N
CCN(CC)C1=CC=[N+](C=C1)[B-](OC(C)(C)C)OC(C)(C)C
C17H32BN2O2
null
null
bis(tert-butoxy)[4-(diethylamino)pyridin-1-ium-1-yl]-λ²-boranuide
null
null
null
InChI=1S/C29H48O4Si/c1-19(2)34(20(3)4,21(5)6)33-18-29(9)25-13-10-22(7)24(28(25,8)16-14-26(29)30)12-11-23-15-17-32-27(23)31/h11-12,15,19-21,24-26,30H,7,10,13-14,16-18H2,1-6,8-9H3/b12-11+/t24-,25+,26-,28+,29+/m1/s1
ACVBUKJSDGXQLL-WIBYEBPXSA-N
CC(C)[Si](C(C)C)(C(C)C)OC[C@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1O)C)/C=C/C3=CCOC3=O)C
C29H48O4Si
C=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[tris(propan-2-yl)silyl]oxy}methyl)-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C20H18BrFN8O3/c1-11-15(7-8-23-19(11)24-12(2)31)29-17(22)9-18(25-29)33-10-13-14(21)5-4-6-16(13)30-20(32)28(3)26-27-30/h4-9H,10H2,1-3H3,(H,23,24,31)
ACVFVPYZEXEKEJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(F)=C2)C2=CC=NC(NC(C)=O)=C2C)C(Br)=CC=C1
C20H18BrFN8O3
null
null
N-[4-(3-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-fluoro-1H-pyrazol-1-yl)-3-methylpyridin-2-yl]acetamide
null
null
null
InChI=1S/C23H21ClF3N3O4/c1-5-30-21(31)18(19(20(29-30)23(25,26)27)34-22(32)33-11(2)3)17-15-9-13(10-28)8-12(4)14(15)6-7-16(17)24/h8-9,11H,5-7H2,1-4H3
ACVIHQPJPZHBBF-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)OC(C)C)=C(C1=O)C1=C(Cl)CCC2=C(C)C=C(C=C12)C#N)C(F)(F)F
C23H21ClF3N3O4
CCN1N=C(C(OC(=O)OC(C)C)=C(C1=O)C1=C(Cl)CCC2=C(C)C=C(C=C12)C#N)C(F)(F)F
null
5-(2-chloro-7-cyano-5-methyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C15H17F4NO/c1-3-7-14(15(17,18)19)10(4-2)13(21)20-12-6-5-9(16)8-11(12)14/h5-6,8,10H,3-4,7H2,1-2H3,(H,20,21)
ACVJOZWMICYCQA-UHFFFAOYSA-N
CCCC1(C(CC)C(=O)NC2=CC=C(F)C=C12)C(F)(F)F
C15H17F4NO
null
null
3-ethyl-6-fluoro-4-propyl-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C20H23F4NOS/c1-12-8-14(6-7-15(12)19(3,4)5)18(21)17-13(2)9-25-10-16(17)27(26)11-20(22,23)24/h6-10,18H,11H2,1-5H3
ACVMUXCYMXXPBU-UHFFFAOYSA-N
CC1=C(C(F)C2=CC(C)=C(C=C2)C(C)(C)C)C(=CN=C1)[S](=O)CC(F)(F)F
C20H23F4NOS
null
null
4-[(4-tert-butyl-3-methylphenyl)(fluoro)methyl]-3-methyl-5-(2,2,2-trifluoroethanesulfinyl)pyridine
null
null
null
InChI=1S/C29H22F3N3O3/c1-37-26-16-19(24-17-25(38-35-24)18-8-3-2-4-9-18)13-14-21(26)20-10-5-6-12-23(20)34-28(36)22-11-7-15-33-27(22)29(30,31)32/h2-16,25H,17H2,1H3,(H,34,36)
ACVORNUETMRAAF-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C1=NOC(C1)C1=CC=CC=C1)C1=C(NC(=O)C2=C(N=CC=C2)C(F)(F)F)C=CC=C1
C29H22F3N3O3
COC1=C(C=CC(=C1)C1=NOC(C1)C1=CC=CC=C1)C1=C(NC(=O)C2=C(N=CC=C2)C(F)(F)F)C=CC=C1
null
N-[2'-methoxy-4'-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-[1,1'-biphenyl]-2-yl]-2-(trifluoromethyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C43H55N9O11/c1-24(2)21-34(50-40(58)32(16-18-36(44)53)48-39(57)31-9-6-20-45-31)43(61)49-33(17-19-37(54)55)41(59)51-35(23-26-10-11-27-7-4-5-8-28(27)22-26)42(60)46-25(3)38(56)47-29-12-14-30(15-13-29)52(62)63/h4-5,7-8,10-15,22,24-25,31-35,45H,6,9,16-21,23H2,1-3H3,(H2,44,53)(H,46,60)(H,47,56)(H,48,57)(H,49,61)(H,50...
ACVPLPGIJSKKIB-UCDZOKANSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC2=C(C=CC=C2)C=C1)C(=O)N[C@@H](C)C(=O)NC1=CC=C(C=C1)[N](=O)=O
C43H55N9O11
null
null
(4S)-4-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]-4-methylpentanamido]-4-{[(1S)-2-(naphthalen-2-yl)-1-{[(1S)-1-[(4-nitrophenyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C46H28N4O/c47-29-30-9-7-14-37(27-30)39-15-8-16-41-43(39)40-26-25-38(28-42(40)51-41)46-49-44(35-21-17-33(18-22-35)31-10-3-1-4-11-31)48-45(50-46)36-23-19-34(20-24-36)32-12-5-2-6-13-32/h1-28H
ACVQMAREBHWIAF-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC5=C(C=C4)C6=C(C=CC=C6O5)C7=CC=CC(=C7)C#N)C8=CC=C(C=C8)C9=CC=CC=C9
C46H28N4O
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC5=C(C=C4)C6=C(C=CC=C6O5)C7=CC=CC(=C7)C#N)C8=CC=C(C=C8)C9=CC=CC=C9
3-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzonitrile
3-{11-[4,6-bis({[1,1'-biphenyl]-4-yl})-1,3,5-triazin-2-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}benzonitrile
null
null
null
InChI=1S/C29H30F6N8O4S2/c1-16-12-24(29(33,34)35)38-43(16)14-25(44)42-10-8-17(9-11-42)27-36-26(40-48-27)22-13-23(47-39-22)20-5-3-4-19-18(20)6-7-21(19)37-41(2)49(45,46)15-28(30,31)32/h3-5,12,17,23H,6-11,13-15H2,1-2H3
ACVQRCFXEROMBQ-UHFFFAOYSA-N
CN(N=C1CCC2=C(C=CC=C12)C1CC(=NO1)C1=NSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)(F)F)[S](=O)(=O)CC(F)(F)F
C29H30F6N8O4S2
null
null
2,2,2-trifluoro-N-methyl-N'-(4-{3-[5-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,2,4-thiadiazol-3-yl]-4,5-dihydro-1,2-oxazol-5-yl}-2,3-dihydro-1H-inden-1-ylidene)ethane-1-sulfonohydrazide
null
null
null
InChI=1S/C22H16F5N3O5S/c1-3-36(33,29-20(32)21(23,24)25)18-5-4-8-28-19(18)13-11-30(2)14(10-15(13)31)12-6-7-16-17(9-12)35-22(26,27)34-16/h4-11H,3H2,1-2H3
ACVUEUXXBZQOPN-UHFFFAOYSA-N
CC[S](=O)(=NC(=O)C(F)(F)F)C1=C(N=CC=C1)C1=CN(C)C(=CC1=O)C1=CC=C2OC(F)(F)OC2=C1
C22H16F5N3O5S
CCS(=O)(=NC(=O)C(F)(F)F)C1=C(N=CC=C1)C1=CN(C)C(=CC1=O)C1=CC=C2OC(F)(F)OC2=C1
null
N-{[6'-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1'-methyl-4'-oxo-1',4'-dihydro-[2,3'-bipyridin]-3-yl](ethyl)oxo-λ⁶-sulfanylidene}-2,2,2-trifluoroacetamide
null
null
null
InChI=1S/C18H13F6N5O6S2/c1-3-36(31,32)15-13(26-11-6-9(17(19,20)21)4-5-28(11)15)10-7-25-16-27(2)12(8-29(16)14(10)30)35-37(33,34)18(22,23)24/h4-8H,3H2,1-2H3
ACVVDBDCQGSIEA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C(F)(F)F)C1=CN=C2N(C)C(O[S](=O)(=O)C(F)(F)F)=CN2C1=O
C18H13F6N5O6S2
null
null
6-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1-methyl-5-oxo-1H,5H-imidazo[1,2-a]pyrimidin-2-yl trifluoromethanesulfonate
null
null
null
InChI=1S/2C18H15P.C5H10NS2.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6(4-2)5(7)8;1-2-4-5-3-1;/h2*1-15H;3-4H2,1-2H3;1-5H;/q;;2*-1;+2
ACVYPWQFBYDCLQ-UHFFFAOYSA-N
[Ru++]123456([P](C7=CC=CC=C7)(C7=CC=CC=C7)C7=CC=CC=C7)([P](C7=CC=CC=C7)(C7=CC=CC=C7)C7=CC=CC=C7)[S-]C(=[S]1)N(CC)CC.[CH-]21[CH]3=[CH]4[CH]5=[CH]61 |c:4,6,11,13,18,20,26,28,33,35,40,42,46,56,60,t:2,9,16,24,31,38,(3.56,25.73,;2.31,12.94,;3.54,12.23,;3.54,10.69,;4.87,9.92,;6.2,10.69,;6.2,12.23,;4.87,13,;2.31,14.36,;.97,15...
C46H45NP2RuS2
[Ru++]123456([P](C7=CC=CC=C7)(C7=CC=CC=C7)C7=CC=CC=C7)([P](C7=CC=CC=C7)(C7=CC=CC=C7)C7=CC=CC=C7)[S-]C(=[S]1)N(CC)CC.[CH-]21[CH]3=[CH]4[CH]5=[CH]61
null
null
null
null
null
InChI=1S/C21H16FN3S/c22-19-14-8-7-9-16(19)15-20-23-24-21(26-20)25(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,15H2
ACVZYHYSYIRQDQ-UHFFFAOYSA-N
FC1=C(CC2=NN=C(S2)N(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1
C21H16FN3S
FC1=C(CC2=NN=C(S2)N(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1
null
5-[(2-fluorophenyl)methyl]-N,N-diphenyl-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C24H27ClF2N2O7/c1-11-8-15(34-22(26)27)17(13-9-12(32-6)10-14(25)16(11)13)18-19(35-23(31)36-24(2,3)4)20(33-7)28-29(5)21(18)30/h9-11,22H,8H2,1-7H3
ACWBRBLDOHZUIE-UHFFFAOYSA-N
COC1=CC(Cl)=C2C(C)CC(OC(F)F)=C(C2=C1)C1=C(OC(=O)OC(C)(C)C)C(OC)=NN(C)C1=O
C24H27ClF2N2O7
null
null
tert-butyl 5-[5-chloro-2-(difluoromethoxy)-7-methoxy-4-methyl-3,4-dihydronaphthalen-1-yl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C18H17NO3/c1-3-22-18(21)15-8-9-17(20)16(12(15)2)10-13-4-6-14(11-19)7-5-13/h4-9,20H,3,10H2,1-2H3
ACWCZMMHDPSVHH-UHFFFAOYSA-N
CCOC(=O)C1=C(C(=C(C=C1)O)CC2=CC=C(C=C2)C#N)C
C18H17NO3
CCOC(=O)C1=C(C(=C(C=C1)O)CC2=CC=C(C=C2)C#N)C
ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
{"alternativeParents":["CHEMONTID:0004702","CHEMONTID:0001273","CHEMONTID:0000321","CHEMONTID:0001530","CHEMONTID:0001091","CHEMONTID:0004646","CHEMONTID:0001238","CHEMONTID:0000362","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000369","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H24F2N6O5/c1-12(2)14-9-32-10-16(14)18(34-19(22)23)24-25-20(31-5)33-11-15-13(3)7-6-8-17(15)29-21(30)28(4)26-27-29/h6-10,12,19H,11H2,1-5H3
ACWHCSQNFJTMSX-UHFFFAOYSA-N
COC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=COC=C1C(C)C
C21H24F2N6O5
null
null
1-(2-{[({[(difluoromethoxy)[4-(propan-2-yl)furan-3-yl]methylidene]amino}imino)(methoxy)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H59N9O14/c1-18(2)28(33(55)39-20(4)37(59)60)43-32(54)25-9-6-14-45(25)36(58)26-10-7-15-46(26)35(57)23(17-48)42-30(52)21(11-12-27(49)50)40-31(53)24-8-5-13-44(24)34(56)22(16-47)41-29(51)19(3)38/h18-26,28,47-48H,5-17,38H2,1-4H3,(H,39,55)(H,40,53)(H,41,51)(H,42,52)(H,43,54)(H,49,50)(H,59,60)/t19-,20-,21-,22-,23-,...
ACWHOMJTDBBKDR-BXCGVXELSA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(O)=O
C37H59N9O14
null
null
(4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(2S)-1-[(2S)-2-[(2S)-2-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C29H41NO3S2/c1-8-10-11-15-25(9-2)35-28(30-22-13-12-14-24(20-22)33-29(3,4)5)18-19-34-27-21-23(31-6)16-17-26(27)32-7/h12-14,16-21,25H,8-11,15H2,1-7H3/b19-18+,30-28?
ACWJPCPERONZRT-RPQXYFFRSA-N
CCCCCC(CC)SC(\C=C\SC1=C(OC)C=CC(OC)=C1)=NC1=CC(OC(C)(C)C)=CC=C1
C29H41NO3S2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-[(2,5-dimethoxyphenyl)sulfanyl]-1-(octan-3-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C44H63N11O13/c1-23(2)15-31(40(63)53-32(16-24-10-12-26(58)13-11-24)41(64)55-35(22-57)44(67)68)52-42(65)33(17-25-19-48-29-8-4-3-7-27(25)29)54-43(66)34(21-56)50-37(60)20-49-39(62)30(9-5-6-14-45)51-38(61)28(46)18-36(47)59/h3-4,7-8,10-13,19,23,28,30-35,48,56-58H,5-6,9,14-18,20-22,45-46H2,1-2H3,(H2,47,59)(H,49,62)(H...
ACWKNRZYSLNLDR-NBWDCHGVSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(O)=O
C44H63N11O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-amino-3-carbamoylpropanamido]hexanamido]acetamido}-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C16H29NO2/c1-6-8-9-11-14-13(10-7-2)17(14)12-15(18)19-16(3,4)5/h7,10,13-14H,6,8-9,11-12H2,1-5H3/b10-7-/t13-,14-,17?/m1/s1
ACWMVHNPYPPGMV-HCXBCBAGSA-N
CCCCC[C@@H]1[C@@H](\C=C/C)N1CC(=O)OC(C)(C)C
C16H29NO2
CCCCCC1C(N1CC(=O)OC(C)(C)C)C=CC
tert-butyl 2-[(2R,3R)-2-pentyl-3-[(Z)-prop-1-enyl]aziridin-1-yl]acetate
tert-butyl 2-[(2R,3R)-2-pentyl-3-[(1Z)-prop-1-en-1-yl]aziridin-1-yl]acetate
{"alternativeparents":["CHEMONTID:0004079","CHEMONTID:0002239","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0000394","intermediatenodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"...
null
null
InChI=1S/C17H13BrIN5O2S/c1-3-27(26)17-15(22-14-6-13(19)12(18)9-24(14)17)23(2)16(25)11-8-21-5-4-10(11)7-20/h4-6,8-9H,3H2,1-2H3
ACWNRZCVSYMVQO-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=C(I)C(Br)=CN12)N(C)C(=O)C1=CN=CC=C1C#N
C17H13BrIN5O2S
null
null
N-[6-bromo-3-(ethanesulfinyl)-7-iodoimidazo[1,2-a]pyridin-2-yl]-4-cyano-N-methylpyridine-3-carboxamide
null
null
null