Datasets:
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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/C20H29N3O3.2ClH/c1-2-3-7-19-17(16-6-4-5-8-18(16)26-19)15-20(22-24)21-9-10-23-11-13-25-14-12-23;;/h4-6,8,24H,2-3,7,9-15H2,1H3,(H,21,22);2*1H
ALFUDVXQGUEQHX-UHFFFAOYSA-N
CCCCC1=C(C2=CC=CC=C2O1)CC(=NCCN3CCOCC3)NO.Cl.Cl
C20H31Cl2N3O3
CCCCC1=C(C2=CC=CC=C2O1)CC(=NCCN3CCOCC3)NO.Cl.Cl
2-(2-butyl-1-benzofuran-3-yl)-N-hydroxy-N'-(2-morpholin-4-ylethyl)ethanimidamide;dihydrochloride
2-(2-butyl-1-benzofuran-3-yl)-N-hydroxy-N'-[2-(morpholin-4-yl)ethyl]ethanimidamide dihydrochloride
null
null
null
InChI=1S/C16H11BrF3N9O2S/c1-21-32(30,31)11-4-9(29-8-25-15(17)27-29)5-22-13(11)14-23-6-10(7-24-14)28-3-2-12(26-28)16(18,19)20/h2-8,21H,1H3
ALFZOBONXSKNHH-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(Br)=N1)C1=NC=C(C=N1)N1C=CC(=N1)C(F)(F)F
C16H11BrF3N9O2S
null
null
5-(3-bromo-1H-1,2,4-triazol-1-yl)-N-methyl-2-{5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}pyridine-3-sulfonamide
null
null
null
InChI=1S/C38H65N9O15/c1-17(2)13-24(45-37(60)31(21(8)48)47-33(56)22(39)9-11-28(51)52)34(57)42-20(7)32(55)44-25(14-18(3)4)35(58)46-30(19(5)6)36(59)41-15-26(49)40-16-27(50)43-23(38(61)62)10-12-29(53)54/h17-25,30-31,48H,9-16,39H2,1-8H3,(H,40,49)(H,41,59)(H,42,57)(H,43,50)(H,44,55)(H,45,60)(H,46,58)(H,47,56)(H,51,52)(H,53,5...
ALGAEGYVSQDJBI-DOLXBQOTSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O
C38H65N9O15
null
null
(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxybutanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]acetamido}acetamido)pentanedioic acid
null
null
null
InChI=1S/C13H17NO4S/c1-11-3-2-4-12(9-11)13(15)10-19(16,17)14-5-7-18-8-6-14/h2-4,9H,5-8,10H2,1H3
ALGANIPOQULBFE-UHFFFAOYSA-N
CC1=CC=CC(=C1)C(=O)C[S](=O)(=O)N1CCOCC1
C13H17NO4S
CC1=CC=CC(=C1)C(=O)CS(=O)(=O)N1CCOCC1
null
1-(3-methylphenyl)-2-(morpholine-4-sulfonyl)ethan-1-one
null
null
null
InChI=1S/C25H31N5O3S/c1-15-11-19(21(12-16(15)2)28-34(4,32)33)25(31)29-10-6-5-7-23(29)22-14-24-26-20(18-8-9-18)13-17(3)30(24)27-22/h11-14,18,23,28H,5-10H2,1-4H3/t23-/m0/s1
ALGANSGCUZTZRX-QHCPKHFHSA-N
CC1=CC(=NC2=CC(=NN12)[C@@H]1CCCCN1C(=O)C1=C(N[S](C)(=O)=O)C=C(C)C(C)=C1)C1CC1
C25H31N5O3S
CC1=CC(=NC2=CC(=NN12)C3CCCCN3C(=O)C4=CC(=C(C=C4NS(=O)(=O)C)C)C)C5CC5
N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide
N-{2-[(2S)-2-{5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carbonyl]-4,5-dimethylphenyl}methanesulfonamide
null
{"us":4}
null
InChI=1S/C33H37N7O2/c1-33(2,42)23-39-22-27(21-37-39)26-9-13-29(14-10-26)40(32(41)36-19-24-6-4-3-5-7-24)30-15-11-28(12-16-30)38-31-17-8-25(18-34)20-35-31/h3-10,13-14,17,20-22,28,30,42H,11-12,15-16,19,23H2,1-2H3,(H,35,38)(H,36,41)/t28-,30-
ALGBGJSNXUMWQN-UNWRIRMBSA-N
CC(C)(O)CN1C=C(C=N1)C1=CC=C(C=C1)N([C@H]1CC[C@@H](CC1)NC1=CC=C(C=N1)C#N)C(=O)NCC1=CC=CC=C1
C33H37N7O2
null
null
1-benzyl-3-{4-[1-(2-hydroxy-2-methylpropyl)-1H-pyrazol-4-yl]phenyl}-3-[(1r,4r)-4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]urea
null
null
null
InChI=1S/C23H15Cl2F6N5O7S/c1-4-10-14(16-32-20(43-35-16)23(29,30)31)34-36(15-11(24)6-9(7-12(15)25)22(26,27)28)17(10)33-21(39)42-19(18(38)44-5-2)41-13(37)8-40-3/h1,6-7,19H,5,8H2,2-3H3,(H,33,39)
ALGCYMVHJYKYJP-UHFFFAOYSA-N
CCSC(=O)C(OC(=O)COC)OC(=O)NC1=C(C#C)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C1=NOC(=N1)C(F)(F)F
C23H15Cl2F6N5O7S
null
null
1-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethynyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-oxoethyl 2-methoxyacetate
null
null
null
InChI=1S/C22H26F3N5O3S/c1-4-10-33-20(32)30-9-8-29(12-16(30)18(31)27-14-22(23,24)25)21(2,3)17-13-34-19(28-17)15-6-5-7-26-11-15/h4-7,11,13,16H,1,8-10,12,14H2,2-3H3,(H,27,31)/t16-/m0/s1
ALGGIAJHXUCZSP-INIZCTEOSA-N
CC(C)(N1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C(=O)OCC=C)C1=CSC(=N1)C1=CN=CC=C1
C22H26F3N5O3S
CC(C)(N1CCN(C(C1)C(=O)NCC(F)(F)F)C(=O)OCC=C)C1=CSC(=N1)C1=CN=CC=C1
prop-2-enyl (2S)-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
prop-2-en-1-yl (2S)-4-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]propan-2-yl}-2-[(2,2,2-trifluoroethyl)carbamoyl]piperazine-1-carboxylate
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0002316","CHEMONTID:0002410","CHEMONTID:0002634","CHEMONTID:0003899","CHEMONTID:0003357","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003...
{"ep":1}
null
InChI=1S/C17H19F3N4O3S/c1-8(21)13-4-3-10-14(28(26,27)23-13)7-24(2)16(10)17(25)22-9-5-11(18)15(20)12(19)6-9/h5-8,13,23H,3-4,21H2,1-2H3,(H,22,25)/t8-,13-/m1/s1
ALGGJPXAYSXRBF-AMIZOPFISA-N
[H][C@@]1(CCC2=C(N(C)C=C2[S](=O)(=O)N1)C(=O)NC1=CC(F)=C(F)C(F)=C1)[C@@H](C)N
C17H19F3N4O3S
null
null
(3R)-3-[(1R)-1-aminoethyl]-7-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-2H,3H,4H,5H,7H-1λ⁶-pyrrolo[3,4-f][1,2]thiazepine-6-carboxamide
null
null
null
InChI=1S/C37H39NP2/c1-6-16-33(17-7-1)30-38(26-28-39(36-22-12-4-13-23-36)31-34-18-8-2-9-19-34)27-29-40(37-24-14-5-15-25-37)32-35-20-10-3-11-21-35/h1-25H,26-32H2
ALGKZYVVQAYRFM-UHFFFAOYSA-N
C1=CC=C(C=C1)CN(CCP(CC2=CC=CC=C2)C3=CC=CC=C3)CCP(CC4=CC=CC=C4)C5=CC=CC=C5
C37H39NP2
C1=CC=C(C=C1)CN(CCP(CC2=CC=CC=C2)C3=CC=CC=C3)CCP(CC4=CC=CC=C4)C5=CC=CC=C5
N-benzyl-2-[benzyl(phenyl)phosphanyl]-N-[2-[benzyl(phenyl)phosphanyl]ethyl]ethanamine
benzylbis({2-[benzyl(phenyl)phosphanyl]ethyl})amine
null
null
null
InChI=1S/C32H33N9O4S3/c1-21(23-10-14-27(15-11-23)47(42,43)33-3)38-40-30-29(25-18-19-46-20-25)31(37-32(36-30)35-26-8-6-5-7-9-26)41-39-22(2)24-12-16-28(17-13-24)48(44,45)34-4/h5-20,33-34H,1-4H3,(H3,35,36,37,40,41)
ALGRQWBHTCYRCS-UHFFFAOYSA-N
CC(=NNC1=C(C(=NC(=N1)NC2=CC=CC=C2)NN=C(C)C3=CC=C(C=C3)S(=O)(=O)NC)C4=CSC=C4)C5=CC=C(C=C5)S(=O)(=O)NC
C32H33N9O4S3
CC(=NNC1=C(C(=NC(=N1)NC2=CC=CC=C2)NN=C(C)C3=CC=C(C=C3)S(=O)(=O)NC)C4=CSC=C4)C5=CC=C(C=C5)S(=O)(=O)NC
4-[N-[[2-anilino-6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
N-methyl-4-(1-{2-[6-(2-{1-[4-(methylsulfamoyl)phenyl]ethylidene}hydrazin-1-yl)-2-(phenylamino)-5-(thiophen-3-yl)pyrimidin-4-yl]hydrazin-1-ylidene}ethyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C24H27N5O2S/c1-6-18-12-9-13-20(29-23(30)28(5)26-27-29)19(18)14-31-25-21(7-2)24(15-32-24)22-16(3)10-8-11-17(22)4/h6,8-13H,1,7,14-15H2,2-5H3
ALGVEYWXWXJJRN-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1(CS1)C1=C(C)C=CC=C1C
C24H27N5O2S
CCC(=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O)C1(CS1)C1=C(C)C=CC=C1C
null
1-(2-{[({1-[2-(2,6-dimethylphenyl)thiiran-2-yl]propylidene}amino)oxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H32ClN3O6S/c26-19-8-10-21(11-9-19)36(32,33)29-12-14-34-20(17-29)16-27-24(30)22(15-18-5-2-1-3-6-18)28-25(31)23-7-4-13-35-23/h4,7-11,13,18,20,22H,1-3,5-6,12,14-17H2,(H,27,30)(H,28,31)/t20?,22-/m0/s1
ALHDGODZCIWGRD-IAXKEJLGSA-N
C1CCC(CC1)C[C@@H](C(=O)NCC2CN(CCO2)S(=O)(=O)C3=CC=C(C=C3)Cl)NC(=O)C4=CC=CO4
C25H32ClN3O6S
C1CCC(CC1)CC(C(=O)NCC2CN(CCO2)S(=O)(=O)C3=CC=C(C=C3)Cl)NC(=O)C4=CC=CO4
N-[(2S)-1-[[4-(4-chlorophenyl)sulfonylmorpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]furan-2-carboxamide
(2S)-N-{[4-(4-chlorobenzenesulfonyl)morpholin-2-yl]methyl}-3-cyclohexyl-2-[(furan-2-yl)formamido]propanamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0004817","CHEMONTID:0004758","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:0000331","CHEMONTID:0000392","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:000413...
{"ep":2,"jp":2,"us":1,"wo":1}
null
InChI=1S/C22H16F5IN4O3S/c1-11-6-18(15(22(25,26)27)8-13(11)12-7-19(28)36-10-12)34-9-14-16(32-21(33)31(2)29-30-32)4-3-5-17(14)35-20(23)24/h3-8,10,20H,9H2,1-2H3
ALHHLUWMWDFFBT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CSC(I)=C3)C(C)=C2)C(F)(F)F)C(OC(F)F)=CC=C1
C22H16F5IN4O3S
null
null
1-[3-(difluoromethoxy)-2-{[4-(5-iodothiophen-3-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/C22H26N4/c1-25-14-18-11-19(26-9-3-2-4-10-26)7-8-20(18)21(15-25)16-5-6-17-13-23-24-22(17)12-16/h5-8,11-13,21H,2-4,9-10,14-15H2,1H3,(H,23,24)
ALHNGMUKOYHWFN-UHFFFAOYSA-N
CN1CC(C2=C(C1)C=C(C=C2)N3CCCCC3)C4=CC5=C(C=C4)C=NN5
C22H26N4
CN1CC(C2=C(C1)C=C(C=C2)N3CCCCC3)C4=CC5=C(C=C4)C=NN5
4-(1H-indazol-6-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
4-(1H-indazol-6-yl)-2-methyl-7-(piperidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
null
{"ca":2,"cn":2,"us":10}
null
InChI=1S/C17H16ClF2N5/c1-24-6-5-10(9-24)22-14-7-13(16-11(19)3-2-4-12(16)20)23-25-15(18)8-21-17(14)25/h2-4,7-8,10,22H,5-6,9H2,1H3
ALHWQKBUMQWCID-UHFFFAOYSA-N
CN1CCC(C1)NC2=CC(=NN3C2=NC=C3Cl)C4=C(C=CC=C4F)F
C17H16ClF2N5
CN1CCC(C1)NC2=CC(=NN3C2=NC=C3Cl)C4=C(C=CC=C4F)F
3-chloro-6-(2,6-difluorophenyl)-N-(1-methylpyrrolidin-3-yl)imidazo[1,2-b]pyridazin-8-amine
N-[3-chloro-6-(2,6-difluorophenyl)imidazo[1,2-b]pyridazin-8-yl]-1-methylpyrrolidin-3-amine
null
null
null
InChI=1S/C29H27F3O7/c1-34-23-15-20(38-27(33)12-7-17-5-8-19(9-6-17)29(30,31)32)16-24-21(23)10-11-22(39-24)18-13-25(35-2)28(37-4)26(14-18)36-3/h5-9,12-16,22H,10-11H2,1-4H3
ALHWRHQUXDPEQE-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C1CCC2=C(OC)C=C(OC(=O)C=CC3=CC=C(C=C3)C(F)(F)F)C=C2O1
C29H27F3O7
null
null
5-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
null
null
null
InChI=1S/C15H13F4N3O4S2/c1-22(25-7-15(17,18)19)13-11-10(4-3-9(16)12(11)28(23)26-13)27-14-20-5-8(24-2)6-21-14/h3-6,13H,7H2,1-2H3
ALHXXXCQBOEWMR-UHFFFAOYSA-N
COC1=CN=C(SC2=C3C(O[S](=O)C3=C(F)C=C2)N(C)OCC(F)(F)F)N=C1
C15H13F4N3O4S2
null
null
7-fluoro-4-[(5-methoxypyrimidin-2-yl)sulfanyl]-3-[methyl(2,2,2-trifluoroethoxy)amino]-3H-2,1λ⁴-benzoxathiol-1-one
null
null
null
InChI=1S/C54H74N10O11/c1-30(2)21-40(50(70)62-42(23-32(5)6)52(72)64-45(54(74)75)25-35-17-19-37(65)20-18-35)61-51(71)41(22-31(3)4)63-53(73)44(26-36-28-56-39-16-12-11-15-38(36)39)60-48(68)33(7)58-47(67)29-57-49(69)43(59-46(66)27-55)24-34-13-9-8-10-14-34/h8-20,28,30-33,40-45,56,65H,21-27,29,55H2,1-7H3,(H,57,69)(H,58,67)(H,...
ALHYHQUQQJVQAU-BFVKLVECSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C54H74N10O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]acetamido}propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C31H31NOP2/c1-5-13-27(14-6-1)34(28-15-7-2-8-16-28)32-26-22-21-25(23-26)31(32)24-33-35(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,25-26,31H,21-24H2/t25-,26+,31+/m1/s1
ALHZYHMOHAAPJJ-WQQNLHNWSA-N
[H][C@@]12CC[C@@]([H])(C1)N([C@H]2COP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
C31H31NOP2
[H]C12CCC([H])(C1)N(C2COP(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
null
[(1S,3R,4R)-2-(diphenylphosphanyl)-2-azabicyclo[2.2.1]heptan-3-yl]methyl diphenylphosphinite
null
null
null
InChI=1S/C22H18Cl2F2N4O3S/c1-2-34(32,33)17-8-13(12-3-4-14(23)15(24)7-12)9-27-19(17)30-21(31)20-28-16(18(25)26)10-29(20)11-22(30)5-6-22/h3-4,7-10,18H,2,5-6,11H2,1H3
ALINISTUUQHDSM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1=CC(Cl)=C(Cl)C=C1)N1C(=O)C2=NC(=CN2CC11CC1)C(F)F
C22H18Cl2F2N4O3S
null
null
7'-[5-(3,4-dichlorophenyl)-3-(ethanesulfonyl)pyridin-2-yl]-2'-(difluoromethyl)-7',8'-dihydro-5'H-spiro[cyclopropane-1,6'-imidazo[1,2-a]pyrazin]-8'-one
null
null
null
InChI=1S/C23H14Cl2F8N6O5S/c24-11-4-1-3-10(17(40)36-21(23(31,32)33)8-45(43,9-21)38-19(42)22(28,29)30)15(11)35-18(41)13-7-14(44-20(26)27)37-39(13)16-12(25)5-2-6-34-16/h1-7,20H,8-9H2,(H,35,41)(H,36,40)
ALIPRPZVZKLMPH-UHFFFAOYSA-N
FC(F)OC1=NN(C(=C1)C(=O)NC1=C(C=CC=C1Cl)C(=O)NC1(C[S](=O)(C1)=NC(=O)C(F)(F)F)C(F)(F)F)C1=C(Cl)C=CC=N1
C23H14Cl2F8N6O5S
FC(F)OC1=NN(C(=C1)C(=O)NC1=C(C=CC=C1Cl)C(=O)NC1(CS(=O)(C1)=NC(=O)C(F)(F)F)C(F)(F)F)C1=C(Cl)C=CC=N1
null
N-[2-chloro-6-({1-oxo-1-[(2,2,2-trifluoroacetyl)imino]-3-(trifluoromethyl)-1λ⁶-thietan-3-yl}carbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-3-(difluoromethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C19H21F2N7O4S/c1-5-33(30,31)13-6-12(27-10-24-11(2)25-27)7-22-15(13)26-9-19(3,4)14-8-23-17(32-16(20)21)28(14)18(26)29/h6-8,10,16H,5,9H2,1-4H3
ALIPZLPNJZXINW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(C)=N1)N1CC(C)(C)C2=CN=C(OC(F)F)N2C1=O
C19H21F2N7O4S
null
null
3-(difluoromethoxy)-6-[3-(ethanesulfonyl)-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyridin-2-yl]-8,8-dimethyl-5H,6H,7H,8H-imidazo[1,5-c]pyrimidin-5-one
null
null
null
InChI=1S/C26H32N6O2S/c1-17-13-18(2)32(30-17)15-24(33)31-12-6-9-20(14-31)25-28-23(16-35-25)29-26(34)27-22-11-5-8-19-7-3-4-10-21(19)22/h3-4,7,10,13,16,20,22H,5-6,8-9,11-12,14-15H2,1-2H3,(H2,27,29,34)/t20?,22-/m1/s1
ALISSQIOBRWJKK-LWMIZPGFSA-N
CC1=NN(CC(=O)N2CCCC(C2)C2=NC(NC(=O)N[C@@H]3CCCC4=CC=CC=C34)=CS2)C(C)=C1
C26H32N6O2S
null
null
3-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-1,3-thiazol-4-yl)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
null
null
null
InChI=1S/C15H17N3O5S/c1-3-24(22,23)8-18-14(10-4-5-10)17-7-12(15(18)21)13(20)11(6-16)9(2)19/h7,10,19H,3-5,8H2,1-2H3
ALIUGOOHJFMSBR-UHFFFAOYSA-N
CC[S](=O)(=O)CN1C(=O)C(=CN=C1C1CC1)C(=O)C(C#N)=C(C)O
C15H17N3O5S
null
null
2-{2-cyclopropyl-1-[(ethanesulfonyl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carbonyl}-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C64H56N2/c1-35-11-9-17-51-57-58-52-18-10-12-36(2)60(52)66-62(58)56(50-22-20-44(42-15-7-4-8-16-42)34-54(50)64(66)47-29-39-24-40(31-47)32-48(64)30-39)55-49-21-19-43(41-13-5-3-6-14-41)33-53(49)63(65(59(35)51)61(55)57)45-25-37-23-38(27-45)28-46(63)26-37/h3-22,33-34,37-40,45-48H,23-32H2,1-2H3
ALIWWTZIYRVIHF-UHFFFAOYSA-N
CC1=C2N3C4=C(C2=CC=C1)C1=C2N(C5=C(C)C=CC=C15)C1(C5CC6CC(C5)CC1C6)C1=CC(=CC=C1C2=C4C1=CC=C(C=C1C31C2CC3CC(C2)CC1C3)C1=CC=CC=C1)C1=CC=CC=C1
C64H56N2
null
null
7',28'-dimethyl-13',22'-diphenyldispiro[adamantane-2,10'-[9,26]diazanonacyclo[16.14.1.1²,⁹.0³,⁸.0¹¹,¹⁶.0¹⁹,²⁴.0²⁶,³³.0²⁷,³².0¹⁷,³⁴]tetratriacontane-25',2''-adamantane]-1'(33'),2'(34'),3',5',7',11',13',15',17',19',21',23',27',29',31'-pentadecaene
null
null
null
InChI=1S/C21H24N4O6/c1-13-11-23-17(30-13)6-3-8-25-18(19-22-7-9-29-19)24-12-16(20(25)27)21(28)31-15-5-2-4-14(26)10-15/h7,9-10,12-13,17,23H,2-6,8,11H2,1H3
ALIYNARNSVZQKR-UHFFFAOYSA-N
CC1CNC(CCCN2C(=O)C(=CN=C2C2=NC=CO2)C(=O)OC2=CC(=O)CCC2)O1
C21H24N4O6
null
null
3-oxocyclohex-1-en-1-yl 1-[3-(5-methyl-1,3-oxazolidin-2-yl)propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C12H17Cl/c1-8-6-11(12(4,5)13)7-9(2)10(8)3/h6-7H,1-5H3
ALIZMCIZHAINIA-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C)C(C)(C)Cl
C12H17Cl
null
null
5-(2-chloropropan-2-yl)-1,2,3-trimethylbenzene
null
null
null
InChI=1S/C18H13BrF2N6O4S/c1-2-32(29,30)16-14(25-17-23-11(19)5-6-26(16)17)27-8-22-9-3-4-12(24-13(9)15(27)28)31-10-7-18(10,20)21/h3-6,8,10H,2,7H2,1H3
ALJDVLALJYLWPC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Br)C=CN12)N1C=NC2=CC=C(OC3CC3(F)F)N=C2C1=O
C18H13BrF2N6O4S
null
null
3-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-6-(2,2-difluorocyclopropoxy)-3H,4H-pyrido[3,2-d]pyrimidin-4-one
null
null
null
InChI=1S/C18H12Br2F3N5OS/c1-9(26-17(29)15-16(18(21,22)23)25-8-30-15)4-10-2-3-14(13(5-24)27-10)28-6-11(19)12(20)7-28/h2-3,6-9H,4H2,1H3,(H,26,29)
ALJIKEULWNCRER-UHFFFAOYSA-N
CC(CC1=NC(C#N)=C(C=C1)N1C=C(Br)C(Br)=C1)NC(=O)C1=C(N=CS1)C(F)(F)F
C18H12Br2F3N5OS
null
null
N-{1-[6-cyano-5-(3,4-dibromo-1H-pyrrol-1-yl)pyridin-2-yl]propan-2-yl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C15H16Cl2N2S/c1-4-9(2)5-7-11-13(12-8-6-10(3)20-12)15(17)19-18-14(11)16/h4,6,8H,5,7H2,1-3H3
ALJJCZDWGFDUQO-UHFFFAOYSA-N
CC=C(C)CCC1=C(Cl)N=NC(Cl)=C1C1=CC=C(C)S1
C15H16Cl2N2S
null
null
3,6-dichloro-4-(3-methylpent-3-en-1-yl)-5-(5-methylthiophen-2-yl)pyridazine
null
null
null
InChI=1S/C34H42N9O7P/c1-23(2)49-33(45)25(4)41-51(47,50-27-12-7-5-8-13-27)48-21-24(3)43-22-36-40-31(43)28-14-11-15-29(37-28)38-34(46)39-30-20-26(16-17-35-30)32(44)42-18-9-6-10-19-42/h5,7-8,11-17,20,22-25H,6,9-10,18-19,21H2,1-4H3,(H,41,47)(H2,35,37,38,39,46)/t24-,25+,51-/m1/s1
ALJKJYSYCKHVLE-NHNQRWOXSA-N
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@H](C)N1C=NN=C1C1=CC=CC(NC(=O)NC2=CC(=CC=N2)C(=O)N2CCCCC2)=N1)OC1=CC=CC=C1
C34H42N9O7P
null
null
propan-2-yl (2S)-2-{[(R)-phenoxy[(2R)-2-{3-[6-({[4-(piperidine-1-carbonyl)pyridin-2-yl]carbamoyl}amino)pyridin-2-yl]-4H-1,2,4-triazol-4-yl}propoxy]phosphoryl]amino}propanoate
null
null
null
InChI=1S/C20H23N3O2/c1-4-11-25-20(24)18-14(3)22-15-9-8-13(2)12-17(15)23-19(18)16-7-5-6-10-21-16/h5-10,12,15,19,22H,4,11H2,1-3H3
ALJKOPILJSYGEA-UHFFFAOYSA-N
CCCOC(=O)C1=C(C)NC2C=CC(C)=CC2=NC1C1=CC=CC=N1
C20H23N3O2
null
null
propyl 2,7-dimethyl-4-(pyridin-2-yl)-4,9a-dihydro-1H-1,5-benzodiazepine-3-carboxylate
null
null
null
InChI=1S/C27H29F4N3O5S2/c1-34-11-9-20(19(29)15-34)33-21-7-4-6-16-17(12-26(30)31)24(41(37,38)27(16)21)8-5-10-32-22-13-18(28)25(40(3,35)36)14-23(22)39-2/h4,6-7,13-14,19-20,26,32-33H,9-12,15H2,1-3H3
ALJKXAMWNNMZCS-UHFFFAOYSA-N
COC1=C(NCC#CC2=C(CC(F)F)C3=CC=CC(NC4CCN(C)CC4F)=C3[S]2(=O)=O)C=C(F)C(=C1)[S](C)(=O)=O
C27H29F4N3O5S2
null
null
3-(2,2-difluoroethyl)-7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-2-{3-[(5-fluoro-4-methanesulfonyl-2-methoxyphenyl)amino]prop-1-yn-1-yl}-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C15H9F2I3N4O/c1-24-14(7-2-8(18)4-9(3-7)25-15(16)17)22-13(23-24)12-10(19)5-21-6-11(12)20/h2-6,15H,1H3
ALJLODFFAOVXFD-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(OC(F)F)=CC(I)=C1)C1=C(I)C=NC=C1I
C15H9F2I3N4O
null
null
4-{5-[3-(difluoromethoxy)-5-iodophenyl]-1-methyl-1H-1,2,4-triazol-3-yl}-3,5-diiodopyridine
null
null
null
InChI=1S/C20H19F3N2S2/c21-20(22,23)11-6-4-10(5-7-11)9-25-17-15-8-14(12-2-1-3-13(12)15)16(17)18(26)24-19(25)27/h4-7,12-15H,1-3,8-9H2,(H,24,26,27)
ALJNPIOXEKWFAE-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(CN2C3=C(C4CC3C3CCCC43)C(=S)NC2=S)C=C1
C20H19F3N2S2
null
null
3-{[4-(trifluoromethyl)phenyl]methyl}-3,5-diazatetracyclo[6.5.1.0²,⁷.0⁹,¹³]tetradec-2(7)-ene-4,6-dithione
null
null
null
InChI=1S/C15H11O2.Ag/c1-2-12-16-13-8-10-15(11-9-13)17-14-6-4-3-5-7-14;/h3-11H,12H2;
ALJPKNYLJNKJNB-UHFFFAOYSA-N
[Ag]C#CCOC1=CC=C(OC2=CC=CC=C2)C=C1
C15H11AgO2
null
null
[3-(4-phenoxyphenoxy)prop-1-yn-1-yl]silver
null
null
null
InChI=1S/C39H65N17O17/c1-17(59)29(36(71)52-22(37(72)73)5-3-9-47-39(43)44)56-35(70)24(11-28(63)64)54-33(68)21(6-7-27(61)62)51-32(67)20(4-2-8-46-38(41)42)50-26(60)13-48-31(66)25(15-58)55-34(69)23(10-18-12-45-16-49-18)53-30(65)19(40)14-57/h12,16-17,19-25,29,57-59H,2-11,13-15,40H2,1H3,(H,45,49)(H,48,66)(H,50,60)(H,51,67)(H...
ALJQVIZOMCRJCV-NWOBFPHJSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C39H65N17O17
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]acetamido}-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C21H23ClN4O5S/c1-4-9-32(30,31)12-25-17(14-8-6-7-13(3)10-14)19(22)24-16(21(25)29)18(27)15-11-23-26(5-2)20(15)28/h6-8,10-11,28H,4-5,9,12H2,1-3H3
ALJRUYMWCOZUCN-UHFFFAOYSA-N
CCC[S](=O)(=O)CN1C(=O)C(=NC(Cl)=C1C1=CC(C)=CC=C1)C(=O)C1=C(O)N(CC)N=C1
C21H23ClN4O5S
null
null
5-chloro-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(3-methylphenyl)-1-[(propane-1-sulfonyl)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H28ClN3O6/c1-24(2,3)21(29)33-20(16-9-7-10-17(25)13-16)34-23(31)28(6)22(30)32-19-12-8-11-18(14-19)26-15-27(4)5/h7-15,20H,1-6H3/b26-15+
ALJSQFGCOWTPIZ-CVKSISIWSA-N
CN(C)\C=N\C1=CC=CC(OC(=O)N(C)C(=O)OC(OC(=O)C(C)(C)C)C2=CC(Cl)=CC=C2)=C1
C24H28ClN3O6
null
null
(3-chlorophenyl)({[({3-[(E)-[(dimethylamino)methylidene]amino]phenoxy}carbonyl)(methyl)amino]carbonyl}oxy)methyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C26H31N7O3/c1-5-6-13-31(3)16-24(35)32(4)19-9-7-18(8-10-19)14-22(34)26-28-17(2)29-33(26)20-11-12-23-21(15-20)25(27)30-36-23/h7-12,15H,5-6,13-14,16H2,1-4H3,(H2,27,30)
ALJYLCFCNGJPTQ-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CC=C(CC(=O)C2=NC(C)=NN2C2=CC=C3ON=C(N)C3=C2)C=C1
C26H31N7O3
null
null
N-(4-{2-[1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-oxoethyl}phenyl)-2-[butyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C9H11ClO/c1-5-4-8(10)7(3)9(11)6(5)2/h4,11H,1-3H3
ALJZUSDCIRVOFI-UHFFFAOYSA-N
CC1=CC(Cl)=C(C)C(O)=C1C
C9H11ClO
CC1=CC(=C(C(=C1C)O)C)Cl
3-chloro-2,5,6-trimethylphenol
3-chloro-2,5,6-trimethylphenol
{"alternativeparents":["CHEMONTID:0001273","CHEMONTID:0002770","CHEMONTID:0001099","CHEMONTID:0004647","CHEMONTID:0001030","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0004150"],"class":"CHEMONTID:0000134","directparent":"CHEMONTID:0001274","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"ca":1,"de":1,"gb":1,"ph":1,"us":4,"za":1}
null
InChI=1S/C15H11O4.Na/c16-14(18-12-7-3-1-4-8-12)11-15(17)19-13-9-5-2-6-10-13;/h1-11H;/q-1;+1
ALKHJTOMXVTXSI-UHFFFAOYSA-N
[Na+].O=C([CH-]C(=O)OC1=CC=CC=C1)OC1=CC=CC=C1
C15H11NaO4
null
null
sodium 1,3-dioxo-1,3-diphenoxypropan-2-ide
null
null
null
InChI=1S/C15H19NO3S/c17-10-7-5-9(6-8-10)16-13(14(20)15(16)19)11-3-1-2-4-12(11)18/h1-4,9-10,13-14,17-18,20H,5-8H2/t9-,10-,13-,14-/m1/s1
ALKJFXKJSFRHLZ-FIXRVBRTSA-N
O[C@H]1CC[C@@H](CC1)N1[C@@H]([C@@H](S)C1=O)C1=C(O)C=CC=C1
C15H19NO3S
OC1CCC(CC1)N1C(C(S)C1=O)C1=C(O)C=CC=C1
null
(3R,4R)-4-(2-hydroxyphenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3-sulfanylazetidin-2-one
null
null
null
InChI=1S/C19H24N3O5P/c1-2-3-14-24-16-19(15-21-22-20)27-28(23,25-17-10-6-4-7-11-17)26-18-12-8-5-9-13-18/h4-13,19H,2-3,14-16H2,1H3
ALKJNKUTBQBYGB-UHFFFAOYSA-N
CCCCOCC(CN=[N+]=[N-])OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
C19H24N3O5P
CCCCOCC(CN=[N+]=[N-])OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
(1-azido-3-butoxypropan-2-yl) diphenyl phosphate
({[(1-azido-3-butoxypropan-2-yl)oxy](phenoxy)phosphoryl}oxy)benzene
null
null
null
InChI=1S/C34H46N6O4/c1-25-5-4-6-26(23-25)24-31(32(41)38-21-19-37(20-22-38)28-9-14-35-15-10-28)44-34(43)39-16-12-29(13-17-39)40-18-11-27-7-2-3-8-30(27)36-33(40)42/h2-8,23,28-29,31,35H,9-22,24H2,1H3,(H,36,42)/t31-/m1/s1
ALKMAJSCVAVEPZ-WJOKGBTCSA-N
CC1=CC(=CC=C1)C[C@H](C(=O)N2CCN(CC2)C3CCNCC3)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O
C34H46N6O4
CC1=CC(=CC=C1)CC(C(=O)N2CCN(CC2)C3CCNCC3)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O
[(2R)-3-(3-methylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
(2R)-3-(3-methylphenyl)-1-oxo-1-[4-(piperidin-4-yl)piperazin-1-yl]propan-2-yl 4-(2-oxo-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001091","CHEMONTID:0003357","CHEMONTID:0002357","CHEMONTID:0001664","CHEMONTID:0001162","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Piperidinecarbox...
{"us":10}
null
InChI=1S/C12H11FN4O2/c1-6-9(16-17(2)11(6)12(14)19)10-8(13)3-7(5-18)4-15-10/h3-5H,1-2H3,(H2,14,19)
ALKUKPVXDHRCBJ-UHFFFAOYSA-N
CN1N=C(C(C)=C1C(N)=O)C1=C(F)C=C(C=O)C=N1
C12H11FN4O2
null
null
3-(3-fluoro-5-formylpyridin-2-yl)-1,4-dimethyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C15H17N5O2/c1-3-6-18-15(19-9-16)20-11-4-5-12(13(7-11)21-2)14-8-17-10-22-14/h4-5,7-8,10H,3,6H2,1-2H3,(H2,18,19,20)
ALKWXUIPLPAPLJ-UHFFFAOYSA-N
CCCN=C(NC#N)NC1=CC(=C(C=C1)C2=CN=CO2)OC
C15H17N5O2
CCCN=C(NC#N)NC1=CC(=C(C=C1)C2=CN=CO2)OC
1-cyano-3-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-2-propylguanidine
N'-cyano-N''-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-propylguanidine
null
{"ca":2,"ep":5,"us":7,"wo":3}
null
InChI=1S/C21H30Si3/c1-17-12-8-10-14-19(17)24(23(5,6)7)16-21(22(2,3)4)18-13-9-11-15-20(18)24/h8-16H,1-7H3
ALLCKWMRLRNLTA-UHFFFAOYSA-N
CC1=C(C=CC=C1)[Si]1(C=C(C2=CC=CC=C12)[Si](C)(C)C)[Si](C)(C)C
C21H30Si3
null
null
1-(2-methylphenyl)-1,3-bis(trimethylsilyl)-1H-1-benzosilole
null
null
null
InChI=1S/C16H13NO2/c1-9-7-8-10(2)17-14(9)13-15(18)11-5-3-4-6-12(11)16(13)19/h3-8,17H,1-2H3
ALLFFZYIRWFELH-UHFFFAOYSA-N
CC1=CC=C(C)C(N1)=C1C(=O)C2=CC=CC=C2C1=O
C16H13NO2
CC1=CC=C(NC1=C2C(=O)C3=CC=CC=C3C2=O)C
2-(3,6-dimethyl-1H-pyridin-2-ylidene)indene-1,3-dione
2-(3,6-dimethyl-1,2-dihydropyridin-2-ylidene)-2,3-dihydro-1H-indene-1,3-dione
{"alternativeparents":["CHEMONTID:0003670","CHEMONTID:0000367","CHEMONTID:0003890","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000027","directparent":"CHEMONTID:0000040","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C27H33ClN4O8/c1-5-29-25(35)27(3,4)32-23(33)20-21(30-22(40-20)24(34)38-6-2)31(26(32)36)15-19(17-9-7-8-10-18(17)28)39-16-11-13-37-14-12-16/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,29,35)
ALLGJLAESQOPNZ-UHFFFAOYSA-N
CCNC(=O)C(C)(C)N1C(=O)N(CC(OC2CCOCC2)C2=C(Cl)C=CC=C2)C2=C(OC(=N2)C(=O)OCC)C1=O
C27H33ClN4O8
null
null
ethyl 4-[2-(2-chlorophenyl)-2-(oxan-4-yloxy)ethyl]-6-[1-(ethylcarbamoyl)-1-methylethyl]-5,7-dioxo-4H,5H,6H,7H-[1,3]oxazolo[4,5-d]pyrimidine-2-carboxylate
null
null
null
InChI=1S/C19H16F3N7O3/c1-27-19(30)29(26-25-27)15-5-3-4-14(20)13(15)10-32-16-6-7-28(24-16)18-12(17(21)22)8-11(31-2)9-23-18/h3-9,17H,10H2,1-2H3
ALLLBUCGMKICAF-UHFFFAOYSA-N
COC1=CC(C(F)F)=C(N=C1)N1C=CC(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=N1
C19H16F3N7O3
null
null
1-{2-[({1-[3-(difluoromethyl)-5-methoxypyridin-2-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H29FN6O5/c1-4-7-27-25(30(40)38(31-34-18-35-39(27)31)17-21-12-13-22(42-2)16-28(21)43-3)14-20-11-10-19(15-26(20)33)23-8-5-6-9-24(23)29-36-32(41)44-37-29/h5-6,8-13,15-16,18H,4,7,14,17H2,1-3H3,(H,36,37,41)
ALLLHFRXGANKBS-UHFFFAOYSA-N
CCCC1=C(C(=O)N(C2=NC=NN12)CC3=C(C=C(C=C3)OC)OC)CC4=C(C=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6)F
C32H29FN6O5
CCCC1=C(C(=O)N(C2=NC=NN12)CC3=C(C=C(C=C3)OC)OC)CC4=C(C=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6)F
3-[2-[4-[[4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-3-fluorophenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
3-[4'-({4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7-propyl-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)-3'-fluoro-[1,1'-biphenyl]-2-yl]-4,5-dihydro-1,2,4-oxadiazol-5-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004354","CHEMONTID:0004111","CHEMONTID:0001443","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0000291","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000099","CHEMONTID:0000160","CHEMONTID:000...
{"jp":1,"us":9}
null
InChI=1S/C23H30O12/c1-9-15-21(28-8-7-23(15)20(35-23)16(9)30-11(3)24)34-22-19(33-14(6)27)18(32-13(5)26)17(10(2)29-22)31-12(4)25/h7-10,15-22H,1-6H3
ALLPOOAYHOWSQT-UHFFFAOYSA-N
CC1C(OC(C)=O)C2OC22C=COC(OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C12
C23H30O12
CC1C(OC(C)=O)C2OC22C=COC(OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C12
null
5-methyl-7-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-2,8-dioxatricyclo[4.4.0.0¹,³]dec-9-en-4-yl acetate
null
null
null
InChI=1S/C48H32N2O/c1-3-15-33(16-4-1)38-22-13-23-41-39-20-8-11-26-44(39)50(47(38)41)43-25-10-7-19-37(43)34-29-31-36(32-30-34)49(35-17-5-2-6-18-35)45-27-14-24-42-40-21-9-12-28-46(40)51-48(42)45/h1-32H
ALLVWXUUPNSLHQ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(N(C3=CC=CC=C3)C3=CC=C(C=C3)C3=C(C=CC=C3)N3C4=CC=CC=C4C4=CC=CC(=C34)C3=CC=CC=C3)=C12
C48H32N2O
null
null
N-phenyl-N-[2'-(1-phenyl-9H-carbazol-9-yl)-[1,1'-biphenyl]-4-yl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C39H50N8O6S/c1-22(2)32(44-38(50)52-5)36(48)46-18-8-12-29(46)34-40-21-28(43-34)31-17-15-25(54-31)11-7-10-24-14-16-26-27(20-24)42-35(41-26)30-13-9-19-47(30)37(49)33(23(3)4)45-39(51)53-6/h7,11,14-17,20-23,29-30,32-33H,8-10,12-13,18-19H2,1-6H3,(H,40,43)(H,41,42)(H,44,50)(H,45,51)/t29-,30-,32-,33-/m0/s1
ALLWBGJJAPLWGW-ULDMLYOQSA-N
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(S1)C=CCC1=CC=C2N=C(NC2=C1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
C39H50N8O6S
COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(S1)C=CCC1=CC=C2N=C(NC2=C1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-1-enyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
methyl N-[(2S)-1-[(2S)-2-{5-[5-(3-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-1,3-benzodiazol-6-yl}prop-1-en-1-yl)thiophen-2-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
null
null
null
InChI=1S/C14H12N2/c1-15-8-9-16(11-15)14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,1H3
ALLWTTABWLRQLS-UHFFFAOYSA-N
C[N+]1=[C-]N(C=C1)C2=CC3=CC=CC=C3C=C2
C14H12N2
C[N+]1=[C-]N(C=C1)C2=CC3=CC=CC=C3C=C2
1-methyl-3-naphthalen-2-yl-2H-imidazol-1-ium-2-ide
1-methyl-3-(naphthalen-2-yl)-2,3-dihydro-1H-imidazol-2-ylidene
null
null
null
InChI=1S/C19H12F6N4O4S2/c1-35(31,32)17-15(27-14-4-2-3-6-28(14)17)29(7-5-26)16(30)11-8-12(33-18(20,21)22)10-13(9-11)34-19(23,24)25/h2-4,6,8-10H,7H2,1H3
ALLYCLZSMBRUJP-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=C2C=CC=CN12)N(CC#N)C(=O)C1=CC(OC(F)(F)F)=CC(SC(F)(F)F)=C1
C19H12F6N4O4S2
null
null
N-(cyanomethyl)-N-{3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-3-(trifluoromethoxy)-5-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C13H13F3N2O2/c1-8(2)7-11(19)18-9-5-3-4-6-10(9)20-12(18)17-13(14,15)16/h3-6,8H,7H2,1-2H3
ALLZTKWTTWAYEI-UHFFFAOYSA-N
CC(C)CC(=O)N1C(OC2=CC=CC=C12)=NC(F)(F)F
C13H13F3N2O2
null
null
3-methyl-1-{2-[(trifluoromethyl)imino]-2,3-dihydro-1,3-benzoxazol-3-yl}butan-1-one
null
null
null
InChI=1S/C15H12IN3O/c1-20-12-6-4-5-11(9-12)14-10-19(18-17-14)15-8-3-2-7-13(15)16/h2-10H,1H3
ALMAJNTWUBHSCO-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1=CN(N=N1)C1=C(I)C=CC=C1
C15H12IN3O
null
null
1-(2-iodophenyl)-4-(3-methoxyphenyl)-1H-1,2,3-triazole
null
null
null
InChI=1S/C21H21F6N5O/c1-11-5-6-32(29-11)18-16(20(22,23)24)8-14(9-17(18)21(25,26)27)7-12(2)28-19(33)15-10-31(4)30-13(15)3/h5-6,8-10,12H,7H2,1-4H3,(H,28,33)
ALMAYADMLJTLJQ-UHFFFAOYSA-N
CC(CC1=CC(=C(N2C=CC(C)=N2)C(=C1)C(F)(F)F)C(F)(F)F)NC(=O)C1=CN(C)N=C1C
C21H21F6N5O
null
null
1,3-dimethyl-N-{1-[4-(3-methyl-1H-pyrazol-1-yl)-3,5-bis(trifluoromethyl)phenyl]propan-2-yl}-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C28H30N8O4S/c1-41(39,40)32-17-23-21-11-14-34(20-8-9-24(31-16-20)35-13-4-2-3-5-25(35)37)28(38)26(21)36(33-23)19-7-6-18-10-12-30-27(29)22(18)15-19/h6-10,12,15-16,32H,2-5,11,13-14,17H2,1H3,(H2,29,30)
ALMDCLJBRXSUSV-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NN(C2=C1CCN(C2=O)C1=CN=C(C=C1)N1CCCCCC1=O)C1=CC2=C(C=CN=C2N)C=C1
C28H30N8O4S
CS(=O)(=O)NCC1=NN(C2=C1CCN(C2=O)C1=CN=C(C=C1)N1CCCCCC1=O)C1=CC2=C(C=CN=C2N)C=C1
null
N-{[1-(1-aminoisoquinolin-7-yl)-7-oxo-6-[6-(2-oxoazepan-1-yl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl]methyl}methanesulfonamide
null
null
null
InChI=1S/C14H11ClO3/c15-11-5-7-12(8-6-11)18-13-4-2-1-3-10(13)9-14(16)17/h1-8H,9H2,(H,16,17)
ALMJMOPIBISVHZ-UHFFFAOYSA-N
C1=CC=C(C(=C1)CC(=O)O)OC2=CC=C(C=C2)Cl
C14H11ClO3
C1=CC=C(C(=C1)CC(=O)O)OC2=CC=C(C=C2)Cl
2-[2-(4-chlorophenoxy)phenyl]acetic acid
2-[2-(4-chlorophenoxy)phenyl]acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002463","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Diphenylether","Diaryl ether","Pheno...
{"no":1,"tw":2,"uy":1,"jp":4,"wo":9,"cn":6,"ep":12,"gb":1,"ca":3,"nl":1,"us":16}
null
InChI=1S/C20H20ClN7O3S/c1-32-17-9-16(28(26-17)13-2-3-14(21)15(22)8-13)19(29)25-12-10-23-18(24-11-12)20(30)27-4-6-31-7-5-27/h2-3,8-11H,4-7,22H2,1H3,(H,25,29)
ALMJROMLQWLALP-UHFFFAOYSA-N
CSC1=NN(C(=C1)C(=O)NC1=CN=C(N=C1)C(=O)N1CCOCC1)C1=CC(N)=C(Cl)C=C1
C20H20ClN7O3S
null
null
1-(3-amino-4-chlorophenyl)-3-(methylsulfanyl)-N-[2-(morpholine-4-carbonyl)pyrimidin-5-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C19H17N3O2S2.ClH/c23-26(24,17-9-8-15-4-1-2-5-16(15)14-17)21-11-13-25-19-7-3-6-18-20-10-12-22(18)19;/h1-10,12,14,21H,11,13H2;1H
ALMKBVKGTIKVLZ-UHFFFAOYSA-N
Cl.O=[S](=O)(NCCSC1=CC=CC2=NC=CN12)C1=CC2=C(C=CC=C2)C=C1
C19H18ClN3O2S2
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCSC3=CC=CC4=NC=CN43.Cl
N-(2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl)naphthalene-2-sulfonamide;hydrochloride
N-(2-{imidazo[1,2-a]pyridin-5-ylsulfanyl}ethyl)naphthalene-2-sulfonamide hydrochloride
{"alternativeparents":["CHEMONTID:0003596","CHEMONTID:0000328","CHEMONTID:0004396","CHEMONTID:0003863","CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:000415...
{"ep":2,"us":3}
null
InChI=1S/C18H19F2N7O4/c1-4-29-16(14-8-9-21-31-14)22-23-17(15(19)20)30-10-12-11(2)6-5-7-13(12)27-18(28)26(3)24-25-27/h5-9,15H,4,10H2,1-3H3
ALMPFZBOWTXENH-UHFFFAOYSA-N
CCOC(=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F)C1=CC=NO1
C18H19F2N7O4
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[ethoxy(1,2-oxazol-5-yl)methylidene]-2,2-difluoroethanehydrazonate
null
null
null
InChI=1S/C77H140N30O24S/c1-39(2)59(74(130)131)106-71(127)46(17-8-11-32-80)100-70(126)52(29-36-132-5)105-69(125)51(24-28-58(115)116)104-64(120)44(19-13-34-91-76(86)87)96-56(112)38-94-73(129)60(41(4)108)107-72(128)49(22-26-54(83)110)103-66(122)47(20-14-35-92-77(88)89)101-63(119)43(15-6-9-30-78)95-55(111)37-93-62(118)42(1...
ALMPIVAGGOVJAY-RJNSAEHUSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(O)=O
C77H140N30O24S
null
null
(4S)-4-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}methyl)carbamoyl]-2-hydroxy...
null
null
null
InChI=1S/C15H11NO2/c1-9(17)16-14-7-6-12-11-5-3-2-4-10(11)8-13(12)15(14)18/h2-7H,8H2,1H3
ALMPZDYYDXUBFZ-UHFFFAOYSA-N
CC(=O)N=C1C=CC2=C(CC3=CC=CC=C23)C1=O
C15H11NO2
null
null
N-(1-oxo-2,9-dihydro-1H-fluoren-2-ylidene)acetamide
null
null
null
InChI=1S/C17H15FO5/c1-3-7-23-17(21)12-9-11(16(20)22-2)8-10-5-4-6-13(18)14(10)15(12)19/h3-6,9,19H,1,7-8H2,2H3
ALMQHVJYCWWZCE-UHFFFAOYSA-N
COC(=O)C1=CC(C(=O)OCC=C)=C(O)C2=C(F)C=CC=C2C1
C17H15FO5
null
null
6-methyl 8-prop-2-en-1-yl 1-fluoro-9-hydroxy-5H-benzo[7]annulene-6,8-dicarboxylate
null
null
null
InChI=1S/C18H9BrClF5N2O3/c19-17(28)10-2-1-3-14(30-18(23,24)25)11(10)8-29-15-4-5-27(26-15)16-12(21)6-9(20)7-13(16)22/h1-7H,8H2
ALMYXCZIOMEHKV-UHFFFAOYSA-N
FC1=CC(Cl)=CC(F)=C1N1C=CC(OCC2=C(OC(F)(F)F)C=CC=C2C(Br)=O)=N1
C18H9BrClF5N2O3
null
null
2-({[1-(4-chloro-2,6-difluorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(trifluoromethoxy)benzoyl bromide
null
null
null
InChI=1S/C29H34N6O2S/c1-16-7-10-30-21(13-16)26(19-8-11-37-12-9-19)35-22-14-20(25-18(3)32-33-34(25)6)15-31-23(22)27-24(35)17(2)28(38-27)29(4,5)36/h7,10,13-15,19,26,36H,8-9,11-12H2,1-6H3
ALMYXRWZGRGPNF-UHFFFAOYSA-N
CN1N=NC(C)=C1C1=CN=C2C3=C(N(C(C4CCOCC4)C4=CC(C)=CC=N4)C2=C1)C(C)=C(S3)C(C)(C)O
C29H34N6O2S
null
null
2-[10-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-methyl-7-[(4-methylpyridin-2-yl)(oxan-4-yl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]propan-2-ol
null
null
null
InChI=1S/C19H14ClN5/c20-15-2-1-3-16(7-15)24-11-17(9-22)25-19-12-23-10-14-5-4-13(8-21)6-18(14)19/h1-7,10,12,17,24-25H,11H2
ALMZMXKOAUOAOL-UHFFFAOYSA-N
C1=CC(=CC(=C1)Cl)NCC(C#N)NC2=C3C=C(C=CC3=CN=C2)C#N
C19H14ClN5
C1=CC(=CC(=C1)Cl)NCC(C#N)NC2=C3C=C(C=CC3=CN=C2)C#N
4-[[2-(3-chloroanilino)-1-cyanoethyl]amino]isoquinoline-6-carbonitrile
4-({2-[(3-chlorophenyl)amino]-1-cyanoethyl}amino)isoquinoline-6-carbonitrile
null
null
null
InChI=1S/C14H16OP.Ag.Cl/c1-14(2,3)16(15)13-10-6-8-11-7-4-5-9-12(11)13;;/h4-10H,1-3H3;;/q-1;+1;-1/p+1
ALNFYJXUHKHWKL-UHFFFAOYSA-O
[H+].CC(C)(C)[P]([O-])([Ag+][Cl-])C1=CC=CC2=C1C=CC=C2
C14H17AgClOP
null
null
null
null
null
null
InChI=1S/C17H16F4N4O4S/c1-24-9-25(14-13(30(22,27)28)3-2-6-23-14)15(26)11-7-10(4-5-12(11)24)29-8-17(20,21)16(18)19/h2-7,16H,8-9H2,1H3,(H2,22,27,28)
ALNHJGOHAWMSHF-UHFFFAOYSA-N
CN1CN(C(=O)C2=CC(OCC(F)(F)C(F)F)=CC=C12)C1=C(C=CC=N1)[S](N)(=O)=O
C17H16F4N4O4S
null
null
2-[1-methyl-4-oxo-6-(2,2,3,3-tetrafluoropropoxy)-1,2,3,4-tetrahydroquinazolin-3-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C15H11BrF5N3O4S/c1-8-4-9(13(25)24-23-12-2-3-22-7-11(12)16)6-10(5-8)28-29(26,27)15(20,21)14(17,18)19/h2-7H,1H3,(H,22,23)(H,24,25)
ALNHJUHVDCQIQQ-UHFFFAOYSA-N
CC1=CC(O[S](=O)(=O)C(F)(F)C(F)(F)F)=CC(=C1)C(=O)NNC1=CC=NC=C1Br
C15H11BrF5N3O4S
null
null
3-[N'-(3-bromopyridin-4-yl)hydrazinecarbonyl]-5-methylphenyl 1,1,2,2,2-pentafluoroethane-1-sulfonate
null
null
null
InChI=1S/C51H35N9O4/c1-30-26-43-44(29-42(30)55-57-47-36-21-11-9-15-32(36)28-40(49(47)62)51(64)53-34-18-6-3-7-19-34)59-60(58-43)45-25-13-22-37-38(45)23-12-24-41(37)54-56-46-35-20-10-8-14-31(35)27-39(48(46)61)50(63)52-33-16-4-2-5-17-33/h2-29,61-62H,1H3,(H,52,63)(H,53,64)
ALNJNONHOIVHPA-UHFFFAOYSA-N
CC1=CC2=NN(N=C2C=C1N=NC1=C(O)C(=CC2=C1C=CC=C2)C(=O)NC1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2N=NC1=C(O)C(=CC2=C1C=CC=C2)C(=O)NC1=CC=CC=C1
C51H35N9O4
CC1=CC2=NN(N=C2C=C1N=NC1=C(O)C(=CC2=C1C=CC=C2)C(=O)NC1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2N=NC1=C(O)C(=CC2=C1C=CC=C2)C(=O)NC1=CC=CC=C1
null
3-hydroxy-4-{2-[2-(5-{2-[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazen-1-yl}naphthalen-1-yl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]diazen-1-yl}-N-phenylnaphthalene-2-carboxamide
null
null
null
InChI=1S/C23H25N3O7/c1-4-9-25-22(15-10-16(32-5-2)12-17(11-15)33-6-3)24-13-18(23(25)29)21(28)19(26(30)31)20(27)14-7-8-14/h4,10-14,27H,1,5-9H2,2-3H3
ALNKTJIQFRSHNS-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=NC=C(C(=O)C(=C(O)C2CC2)[N](=O)=O)C(=O)N1CC=C
C23H25N3O7
null
null
5-(3-cyclopropyl-3-hydroxy-2-nitroprop-2-enoyl)-2-(3,5-diethoxyphenyl)-3-(prop-2-en-1-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C14H13BrFNO2/c1-8-6-10(16)7-9(2)12(8)19-13-11(15)4-5-17(3)14(13)18/h4-7H,1-3H3/i1D3,2D3
ALNNYLBZQSWCFG-WFGJKAKNSA-N
[2H]C([2H])([2H])C1=CC(=CC(=C1OC2=C(C=CN(C2=O)C)Br)C([2H])([2H])[2H])F
C14H13BrFNO2
CC1=CC(=CC(=C1OC2=C(C=CN(C2=O)C)Br)C)F
4-bromo-3-[4-fluoro-2,6-bis(trideuteriomethyl)phenoxy]-1-methylpyridin-2-one
4-bromo-3-[4-fluoro-2,6-di(²H₃)methylphenoxy]-1-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C20H17F2N3O/c1-25-7-6-15(24-25)4-2-12-8-13-11-23-20(26)18(13)10-17(12)16-5-3-14(21)9-19(16)22/h3,5-10H,2,4,11H2,1H3,(H,23,26)/i2D2,4D2
ALNOUGPONVTICW-BYUTVXSXSA-N
null
C20H17F2N3O
null
6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(1-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one
6-(2,4-difluorophenyl)-5-[2-(1-methyl-1H-pyrazol-3-yl)(1,1,2,2-²H₄)ethyl]-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C30H35F9N6O3/c31-28(32,33)25(46)43-13-4-14-45(27(48)30(37,38)39)18-17-44(26(47)29(34,35)36)12-3-11-42(15-16-43)21-23-8-6-22(7-9-23)19-40-20-24-5-1-2-10-41-24/h1-2,5-10,40H,3-4,11-21H2
ALNRGEPGKHQFMU-UHFFFAOYSA-N
FC(F)(F)C(=O)N1CCCN(CCN(CCCN(CC2=CC=C(CNCC3=CC=CC=N3)C=C2)CC1)C(=O)C(F)(F)F)C(=O)C(F)(F)F
C30H35F9N6O3
null
null
2,2,2-trifluoro-1-(8-{[4-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methyl}-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecan-1-yl)ethan-1-one
null
null
null
InChI=1S/C21H18N6/c1-13-11-14(2)24-20-19(13)21-22-10-9-18(27(21)25-20)17-12-23-26(15(17)3)16-7-5-4-6-8-16/h4-12H,1-3H3
ALNSRQZOYWAZPP-UHFFFAOYSA-N
CC1=C(C=NN1C1=CC=CC=C1)C1=CC=NC2=C3C(=NN12)N=C(C)C=C3C
C21H18N6
null
null
11,13-dimethyl-6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0²,⁷]trideca-1,3,5,8,10,12-hexaene
null
null
null
InChI=1S/C45H46ClF3N2O10/c1-5-6-7-8-9-13-19-39(52)60-43(42(54)58-34-23-21-32(56-4)22-24-34)61-44(55)51(37-25-20-31(27-36(37)46)45(47,48)49)40(29(2)3)41(53)59-38(28-50)30-15-14-18-35(26-30)57-33-16-11-10-12-17-33/h10-12,14-18,20-27,29,38,40,43H,5-9,13,19H2,1-4H3/t38?,40-,43?/m0/s1
ALNTVIDMKKDPBD-FLUFXBSXSA-N
CCCCCCCCC(=O)OC(OC(=O)N([C@@H](C(C)C)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1)C1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC1=CC=C(OC)C=C1
C45H46ClF3N2O10
null
null
1-({[2-chloro-4-(trifluoromethyl)phenyl][(2S)-1-[cyano(3-phenoxyphenyl)methoxy]-3-methyl-1-oxobutan-2-yl]carbamoyl}oxy)-2-(4-methoxyphenoxy)-2-oxoethyl nonanoate
null
null
null
InChI=1S/C14H17N3O2S/c1-14(2)13-10(8-17(14)20(3,18)19)6-9-4-5-11(15)7-12(9)16-13/h4-7H,8,15H2,1-3H3
ALNTVSXATOEGLD-UHFFFAOYSA-N
CC1(C)N(CC2=CC3=CC=C(N)C=C3N=C12)[S](C)(=O)=O
C14H17N3O2S
null
null
2-methanesulfonyl-3,3-dimethyl-1H,2H,3H-pyrrolo[3,4-b]quinolin-6-amine
null
null
null
InChI=1S/C12H20N.ClH/c1-4-6-10-13-11(3)8-7-9-12(13)5-2;/h7-9H,4-6,10H2,1-3H3;1H/q+1;/p-1
ALNUZUZWECIZLE-UHFFFAOYSA-M
[Cl-].CCCC[N+]1=C(C)C=CC=C1CC
C12H20ClN
null
null
1-butyl-2-ethyl-6-methylpyridin-1-ium chloride
null
null
null
InChI=1S/C17H12ClF2NO2S2/c1-17(2,21-16(23)11-8(19)4-3-5-9(11)20)15(22)14-12(18)13-10(25-14)6-7-24-13/h3-7H,1-2H3,(H,21,23)
ALNVLXZONAAJDC-UHFFFAOYSA-N
CC(C)(NC(=O)C1=C(F)C=CC=C1F)C(=O)C1=C(Cl)C2=C(S1)C=CS2
C17H12ClF2NO2S2
null
null
N-(1-{3-chlorothieno[3,2-b]thiophen-2-yl}-2-methyl-1-oxopropan-2-yl)-2,6-difluorobenzamide
null
null
null
InChI=1S/C21H22FN5O5/c1-5-12-10-23-20(24-19(12)25-26(2)3)18-17(29)16(28)15(11-31-18)21(30)27(4)32-14-8-6-13(22)7-9-14/h6-11,29H,5H2,1-4H3,(H,23,24,25)
ALNWEYYLZDTMRI-UHFFFAOYSA-N
CCC1=CN=C(NC1=NN(C)C)C1=C(O)C(=O)C(=CO1)C(=O)N(C)OC1=CC=C(F)C=C1
C21H22FN5O5
null
null
6-[6-(2,2-dimethylhydrazin-1-ylidene)-5-ethyl-1,6-dihydropyrimidin-2-yl]-N-(4-fluorophenoxy)-5-hydroxy-N-methyl-4-oxo-4H-pyran-3-carboxamide
null
null
null
InChI=1S/C25H23BCl2N2O/c1-18-8-10-21(12-24(18)27)26(22-11-9-19(2)25(28)13-22)30-17-29(15-23(30)16-31-26)14-20-6-4-3-5-7-20/h3-13,15,17H,14,16H2,1-2H3
ALOGVLKOCBTCPC-UHFFFAOYSA-N
CC1=CC=[C-](C=C1Cl)[B+3]1([O-]CC2=CN(CC3=CC=CC=C3)C=[N]12)[C-]1=CC=C(C)C(Cl)=C1
C25H23BCl2N2O
null
null
5-benzyl-1,1-bis(3-chloro-4-methylbenzen-1-uid-1-yl)-1H,2H,3H,5H-2λ³,7λ⁵,1λ⁷-imidazo[1,5-c][1,3,2]oxazaborole-1,1,1-tris(ylium)-2-id-7-yl
null
null
null
InChI=1S/C19H20FN3O3/c1-4-17(19(24)21-3)26-18-9-14(6-5-13(18)2)10-23-25-12-16-8-7-15(20)11-22-16/h4-11H,12H2,1-3H3,(H,21,24)/b17-4-,23-10+
ALOHJOMNPGUABD-IQOXEPJGSA-N
CNC(=O)C(\OC1=CC(\C=N\OCC2=CC=C(F)C=N2)=CC=C1C)=C\C
C19H20FN3O3
null
null
(2Z)-2-{5-[(1E)-{[(5-fluoropyridin-2-yl)methoxy]imino}methyl]-2-methylphenoxy}-N-methylbut-2-enamide
null
null
null
InChI=1S/C20H21N5O2S/c1-13-3-4-14(11-17(13)22-23-20(26)21-2)16-7-8-25(24-16)15-5-6-18-19(12-15)28-10-9-27-18/h3-8,11-12,22H,9-10H2,1-2H3,(H2,21,23,26)
ALOJXGAFUFKJLO-UHFFFAOYSA-N
CNC(=O)NNC1=C(C)C=CC(=C1)C1=NN(C=C1)C1=CC=C2OCCSC2=C1
C20H21N5O2S
null
null
1-({5-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1H-pyrazol-3-yl]-2-methylphenyl}amino)-3-methylurea
null
null
null
InChI=1S/C19H24FN3O2S/c1-3-11-23-17(13-9-10-13)21-22-19(23)26-16(18(24)25-4-2)12-14-7-5-6-8-15(14)20/h5-8,13,16H,3-4,9-12H2,1-2H3
ALOKHCMNZFWURK-UHFFFAOYSA-N
CCCN1C(SC(CC2=C(F)C=CC=C2)C(=O)OCC)=NN=C1C1CC1
C19H24FN3O2S
null
null
ethyl 2-[(5-cyclopropyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)propanoate
null
null
null
InChI=1S/C19H22ClFO2/c1-2-19-6-5-11-12(14(19)9-16(21)18(19)23)4-3-10-7-17(22)15(20)8-13(10)11/h7-8,11-12,14,16,22H,2-6,9H2,1H3/t11-,12+,14-,16-,19-/m0/s1
ALOOGEWVXDFNAE-IVVREXLCSA-N
CC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)F)CCC4=CC(=C(C=C34)Cl)O
C19H22ClFO2
CCC12CCC3C(C1CC(C2=O)F)CCC4=CC(=C(C=C34)Cl)O
(8R,9S,13S,14S,16S)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
(2S,3aS,3bR,9bS,11aS)-8-chloro-11a-ethyl-2-fluoro-7-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
{"alternativeParents":["CHEMONTID:0002645","CHEMONTID:0003027","CHEMONTID:0003558","CHEMONTID:0000025","CHEMONTID:0000048","CHEMONTID:0002320","CHEMONTID:0004646","CHEMONTID:0001030","CHEMONTID:0004808","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"...
null
null
InChI=1S/C30H34N4O6/c1-39-29(37)25(15-19-17-31-23-11-5-3-9-21(19)23)33-27(35)13-7-8-14-28(36)34-26(30(38)40-2)16-20-18-32-24-12-6-4-10-22(20)24/h3-6,9-12,17-18,25-26,31-32H,7-8,13-16H2,1-2H3,(H,33,35)(H,34,36)/t25-,26-/m0/s1
ALOUZFKLTIUZJD-UIOOFZCWSA-N
COC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OC
C30H34N4O6
COC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CCCCC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)OC
null
methyl (2S)-3-(1H-indol-3-yl)-2-(5-{[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pentanamido)propanoate
null
null
null
InChI=1S/C24H22ClF4N7O2/c1-15(6-9-35-10-8-30-14-35)32-21-12-16(11-20(25)36(21)37)19-5-7-31-23(34-19)33-17-3-2-4-18(13-17)38-24(28,29)22(26)27/h2-5,7-8,10-15,22,32H,6,9H2,1H3,(H,31,33,34)
ALOXXGHMOUPHMN-UHFFFAOYSA-N
CC(CCN1C=CN=C1)NC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1
C24H22ClF4N7O2
null
null
2-chloro-6-{[4-(1H-imidazol-1-yl)butan-2-yl]amino}-4-(2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C24H19F2N7O3S/c1-33-12-14(9-29-33)36-20-8-15(16-7-18(22(25)26)27-11-19(16)35-2)17(10-28-20)23(34)30-24-32-31-21(37-24)6-5-13-3-4-13/h7-13,22H,3-4H2,1-2H3,(H,30,32,34)
ALPGRXRXCAPBCF-UHFFFAOYSA-N
null
C24H19F2N7O3S
null
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-4-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-6-(1-methylpyrazol-4-yl)oxypyridine-3-carboxamide
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2'-(difluoromethyl)-5'-methoxy-6-[(1-methyl-1H-pyrazol-4-yl)oxy]-[4,4'-bipyridine]-3-carboxamide
null
null
null
InChI=1S/C13H9N5S/c1-8-2-4-9(5-3-8)13-15-11(7-19-13)12-10(6-14)16-18-17-12/h2-5,7H,1H3,(H,16,17,18)
ALPJPRXBOBIYKW-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=NC(=CS2)C3=NNN=C3C#N
C13H9N5S
CC1=CC=C(C=C1)C2=NC(=CS2)C3=NNN=C3C#N
5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1H-1,2,3-triazole-4-carbonitrile
null
{"us":1}
null
InChI=1S/C18H17F7N2/c1-12-5-7-13(8-6-12)10-27(15-4-2-3-14(19)9-15)11-16(26,17(20,21)22)18(23,24)25/h2-9H,10-11,26H2,1H3
ALPMVIYONBCDQC-UHFFFAOYSA-N
CC1=CC=C(CN(CC(N)(C(F)(F)F)C(F)(F)F)C2=CC(F)=CC=C2)C=C1
C18H17F7N2
null
null
N-[2-amino-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-fluoro-N-[(4-methylphenyl)methyl]aniline
null
null
null
InChI=1S/C18H19FIN5/c1-3-11-9-13(7-8-14(11)20)15(12-5-4-6-12)22-18-24-16(10(2)19)23-17(21)25-18/h1,7-10,12,15H,4-6H2,2H3,(H3,21,22,23,24,25)
ALPOFFAXPBTESF-UHFFFAOYSA-N
CC(F)C1=NC(NC(C2CCC2)C2=CC(C#C)=C(I)C=C2)=NC(N)=N1
C18H19FIN5
null
null
N2-[cyclobutyl(3-ethynyl-4-iodophenyl)methyl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C19H18BrN5O2S/c1-4-28(27)19-17(23-16-8-7-13(20)11-24(16)19)25(12(2)3)18(26)14-6-5-9-22-15(14)10-21/h5-9,11-12H,4H2,1-3H3
ALPRDUKOBRETQH-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2C=CC(Br)=CN12)N(C(C)C)C(=O)C1=C(N=CC=C1)C#N
C19H18BrN5O2S
null
null
N-[6-bromo-3-(ethanesulfinyl)imidazo[1,2-a]pyridin-2-yl]-2-cyano-N-(propan-2-yl)pyridine-3-carboxamide
null
null
null
InChI=1S/C40H71N13O13S/c1-20(2)29(51-31(57)22-10-6-14-44-22)36(62)52-30(21(3)56)37(63)47-23(9-4-5-13-41)32(58)46-24(11-7-15-45-40(42)43)33(59)50-27(19-67)34(60)48-25(17-54)38(64)53-16-8-12-28(53)35(61)49-26(18-55)39(65)66/h20-30,44,54-56,67H,4-19,41H2,1-3H3,(H,46,58)(H,47,63)(H,48,60)(H,49,61)(H,50,59)(H,51,57)(H,52,62...
ALPRJCYHUHYZHW-LMPLSMBZSA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O
C40H71N13O13S
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-3-hydroxy-2-[(2S)-3-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]butanamido]hexanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoic acid
null
null
null
InChI=1S/C4H2N4O2Se/c9-3-1-2(7-8-11-1)5-4(10)6-3/h(H2,5,6,9,10)
ALPRQPWRQJTCAC-UHFFFAOYSA-N
O=C1NC2=C([Se]N=N2)C(=O)N1
C4H2N4O2Se
null
null
4H,5H,6H,7H-[1,2,3]selenadiazolo[4,5-d]pyrimidine-5,7-dione
null
null
null